{"Name":"sfr","InChIKey":"SFR","CID":"SFR","CAS":"SFR","InChI":"SFR","SMILES":"SFR","Code":"SFR"}
{"Class":"other","Name":"water","InChIKey":"XLYOFNOQVPJJNP-UHFFFAOYSA-N","CID":"962","CAS":"7732-18-5","InChI":"InChI=1S/H2O/h1H2","SMILES":"O","Code":"","Formula":"H2O","MW":18.02,"BP":100,"MP":0,"EG":-241.8,"EC":-285.8,"HBD":1,"HBA":1,"RotB":0,"TPSA":1,"Volume":20.12,"VP.25":23.54}
{"Class":"amine","Name":"ammonium hydroxide","InChIKey":"VHUUQVKOLVNVRT-UHFFFAOYSA-N","CID":"14923","CAS":"1336-21-6","InChI":"InChI=1S/H3N.H2O/h1H3;1H2","SMILES":"[OH-].[NH4+]","Code":"","Formula":"H5NO","MW":35.05,"HBD":2,"HBA":1,"RotB":0,"TPSA":2}
{"Class":"amine","Name":"putrescine","InChIKey":"KIDHWZJUCRJVML-UHFFFAOYSA-N","CID":"1045","CAS":"110-60-1","InChI":"InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2","SMILES":"C(CCN)CN","Code":"","Formula":"C4H12N2","MW":88.15,"BP":158,"MP":25,"HLC":1.82e-09,"HBD":2,"HBA":2,"RotB":3,"TPSA":52,"Volume":98.57}
{"Class":"amine","Name":"cadaverine","InChIKey":"VHRGRCVQAFMJIZ-UHFFFAOYSA-N","CID":"273","CAS":"462-94-2","InChI":"InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2","SMILES":"C(CCN)CCN","Code":"","Formula":"C5H14N2","MW":102.18,"BP":178,"MP":14,"HBD":2,"HBA":2,"RotB":4,"TPSA":52,"Volume":116.48,"VP.25":4.12,"pKa.25":10.8}
{"Class":"amine","Name":"ammonia","InChIKey":"QGZKDVFQNNGYKY-UHFFFAOYSA-N","CID":"222","CAS":"7664-41-7","InChI":"InChI=1S/H3N/h1H3","SMILES":"N","Code":"","Formula":"H3N","MW":17.03,"BP":-33,"MP":-78,"EG":-45.94,"HBD":1,"HBA":1,"RotB":0,"TPSA":1,"Volume":13.33,"VP.25":7424.2}
{"Class":"amine","Name":"ethanolamine","InChIKey":"HZAXFHJVJLSVMW-UHFFFAOYSA-N","CID":"700","CAS":"141-43-5","InChI":"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2","SMILES":"C(CO)N","Code":"","Formula":"C2H7NO","MW":61.08,"BP":170,"MP":10,"HLC":3.25e-08,"EC":-507.5,"HBD":2,"HBA":2,"RotB":1,"TPSA":46.3,"Volume":60.69,"VP.25":0.4,"pKa.25":9.5}
{"Class":"amine","Name":"heptylamine","InChIKey":"WJYIASZWHGOTOU-UHFFFAOYSA-N","CID":"8127","CAS":"111-68-2","InChI":"InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3","SMILES":"C(CCCC)CCN","Code":"","Formula":"C7H17N","MW":115.22,"BP":154,"MP":-18,"HLC":0.00004,"EC":-266,"HBD":1,"HBA":1,"RotB":5,"TPSA":26,"Volume":142.25,"VP.25":2.74,"pKa.25":10.66}
{"Class":"amine","Name":"isoamylamine","InChIKey":"BMFVGAAISNGQNM-UHFFFAOYSA-N","CID":"7894","CAS":"107-85-7","InChI":"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3","SMILES":"C(C(C)C)CN","Code":"","Formula":"C5H13N","MW":87.16,"BP":95,"MP":-60,"EC":-210,"HBD":1,"HBA":1,"RotB":2,"TPSA":26,"Volume":103.75}
{"Class":"amine","Name":"dimethylamine","InChIKey":"ROSDSFDQCJNGOL-UHFFFAOYSA-N","CID":"674","CAS":"124-40-3","InChI":"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3","SMILES":"CNC","Code":"","Formula":"C2H7N","MW":45.08,"BP":7,"MP":-93,"HLC":0.00002,"EG":-19,"EC":-45,"HBD":1,"HBA":1,"RotB":0,"TPSA":12,"Volume":53.39}
{"Class":"O ring","Name":"gamma-butyrolactone","InChIKey":"YEJRWHAVMIAJKC-UHFFFAOYSA-N","CID":"7302","CAS":"96-48-0","InChI":"InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2","SMILES":"O=C1CCCO1","Code":"GBAL","Formula":"C4H6O2","MW":86.09,"BP":204,"MP":-45,"HLC":5.27e-08,"EG":-364,"EC":-419,"HBD":0,"HBA":2,"RotB":0,"TPSA":26.3,"Volume":87.6,"VP.25":0.45}
{"Class":"O ring","Name":"gamma-hexalactone","InChIKey":"JBFHTYHTHYHCDJ-UHFFFAOYSA-N","CID":"12756","CAS":"695-06-7","InChI":"InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3","SMILES":"C(C1OC(=O)CC1)C","Code":"","Formula":"C6H10O2","MW":114.14,"BP":219,"MP":-18,"HBD":0,"HBA":2,"RotB":1,"TPSA":26.3,"Volume":123.96}
{"Class":"O ring","Name":"gamma-octalactone","InChIKey":"IPBFYZQJXZJBFQ-UHFFFAOYSA-N","CID":"7704","CAS":"104-50-7","InChI":"InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3","SMILES":"C(C1CCC(O1)=O)CCC","Code":"","Formula":"C8H14O2","MW":142.2,"BP":234,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":159.72}
{"Class":"O ring","Name":"gamma-decalactone","InChIKey":"IFYYFLINQYPWGJ-UHFFFAOYSA-N","CID":"12813","CAS":"706-14-9","InChI":"InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3","SMILES":"C(C1OC(=O)CC1)CCCCC","Code":"","Formula":"C10H18O2","MW":170.25,"BP":281,"HLC":0.00056,"EG":-496,"EC":-559,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":195.53,"VP.25":0.01}
{"Class":"O ring","Name":"delta-decalactone","InChIKey":"GHBSPIPJMLAMEP-UHFFFAOYSA-N","CID":"12810","CAS":"705-86-2","InChI":"InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3","SMILES":"C(C1OC(CCC1)=O)CCCC","Code":"","Formula":"C10H18O2","MW":170.25,"BP":117,"MP":-27,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":194.63}
{"Class":"acid","Name":"methanoic acid","InChIKey":"BDAGIHXWWSANSR-UHFFFAOYSA-N","CID":"284","CAS":"64-18-6","InChI":"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","SMILES":"O=CO","Code":"","Formula":"CH2O2","MW":46.01,"BP":100,"MP":8.2,"HLC":1.67e-07,"EG":-378.6,"EC":-425.09,"HBD":1,"HBA":2,"RotB":0,"TPSA":37.3,"Volume":36.86,"VP.25":42.6,"pKa.25":3.75}
{"Class":"acid","Name":"acetic acid","InChIKey":"QTBSBXVTEAMEQO-UHFFFAOYSA-N","CID":"176","CAS":"64-19-7","InChI":"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","SMILES":"CC(O)=O","Code":"ETAS","Formula":"C2H4O2","MW":60.05,"BP":117,"MP":16.2,"HLC":1e-07,"EC":-483.52,"HBD":1,"HBA":2,"RotB":0,"TPSA":37.3,"Volume":55.57,"VP.25":15.7,"pKa.25":4.76}
{"Class":"acid","Name":"propanoic acid","InChIKey":"XBDQKXXYIPTUBI-UHFFFAOYSA-N","CID":"1032","CAS":"79-09-4","InChI":"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","SMILES":"C(C(O)=O)C","Code":"PROS","Formula":"C3H6O2","MW":74.08,"BP":141,"MP":-24,"HLC":4.45e-07,"EC":-510.8,"HBD":1,"HBA":2,"RotB":1,"TPSA":37.3,"Volume":73.58,"VP.25":3.53,"pKa.25":4.88}
{"Class":"acid","Name":"butyric acid","InChIKey":"FERIUCNNQQJTOY-UHFFFAOYSA-N","CID":"264","CAS":"107-92-6","InChI":"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)","SMILES":"C(C(O)=O)CC","Code":"BUTS","Formula":"C4H8O2","MW":88.11,"BP":162,"MP":-6,"HLC":5.35e-07,"EC":-533.92,"HBD":1,"HBA":2,"RotB":2,"TPSA":37.3,"Volume":91.05,"VP.25":1.65,"pKa.25":4.82}
{"Class":"acid","Name":"pentanoic acid","InChIKey":"NQPDZGIKBAWPEJ-UHFFFAOYSA-N","CID":"7991","CAS":"109-52-4","InChI":"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)","SMILES":"C(C(=O)O)CCC","Code":"PENS","Formula":"C5H10O2","MW":102.13,"BP":110,"MP":-20,"HLC":4.72e-07,"EC":-560.24,"HBD":1,"HBA":2,"RotB":3,"TPSA":37.3,"Volume":108.96,"VP.25":0.2,"pKa.25":4.84}
{"Class":"acid","Name":"hexanoic acid","InChIKey":"FUZZWVXGSFPDMH-UHFFFAOYSA-N","CID":"8892","CAS":"142-62-1","InChI":"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)","SMILES":"C(C(O)=O)CCCC","Code":"HEXS","Formula":"C6H12O2","MW":116.16,"BP":202,"MP":-4,"HLC":7.58e-07,"EG":-513,"EC":-581.8,"HBD":1,"HBA":2,"RotB":4,"TPSA":37.3,"Volume":126.86,"VP.25":0.04,"pKa.25":4.88}
{"Class":"acid","Name":"heptanoic acid","InChIKey":"MNWFXJYAOYHMED-UHFFFAOYSA-N","CID":"8094","CAS":"111-14-8","InChI":"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)","SMILES":"C(CCCCC)C(O)=O","Code":"HEPS","Formula":"C7H14O2","MW":130.18,"BP":223,"MP":-10.5,"HLC":6.5e-07,"EC":-611.49,"HBD":1,"HBA":2,"RotB":5,"TPSA":37.3,"Volume":144.77,"VP.25":0.01,"pKa.25":4.8}
{"Class":"acid","Name":"octanoic acid","InChIKey":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","CID":"379","CAS":"124-07-2","InChI":"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)","SMILES":"C(CCCCC)CC(=O)O","Code":"OCTS","Formula":"C8H16O2","MW":144.21,"BP":237,"MP":15,"EC":-636.89,"HBD":1,"HBA":2,"RotB":6,"TPSA":37.3,"Volume":162.68,"VP.25":0}
{"Class":"acid","Name":"nonanoic acid","InChIKey":"FBUKVWPVBMHYJY-UHFFFAOYSA-N","CID":"8158","CAS":"112-05-0","InChI":"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)","SMILES":"C(C)CCCCCCC(O)=O","Code":"NONS","Formula":"C9H18O2","MW":158.24,"BP":268,"MP":9,"HLC":1.62e-06,"EC":-661.91,"HBD":1,"HBA":2,"RotB":7,"TPSA":37.3,"Volume":180.58,"VP.25":0,"pKa.25":4.95}
{"Class":"acid","Name":"linoleic acid","InChIKey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","CID":"5280450","CAS":"60-33-3","InChI":"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-","SMILES":"C(C(=O)O)CCCCCC\\C=C/C/C=C\\CCCCC","Code":"","Formula":"C18H32O2","MW":280.45,"BP":229,"MP":-5,"HLC":5.11e-06,"EC":-634.7,"HBD":1,"HBA":2,"RotB":14,"TPSA":37.3,"Volume":353.96,"pKa.25":4.77}
{"Class":"acid","Name":"isobutyric acid","InChIKey":"KQNPFQTWMSNSAP-UHFFFAOYSA-N","CID":"6590","CAS":"79-31-2","InChI":"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)","SMILES":"CC(C(O)=O)C","Code":"MPRS","Formula":"C4H8O2","MW":88.11,"BP":153,"MP":-47,"HLC":8.85e-07,"HBD":1,"HBA":2,"RotB":1,"TPSA":37.3,"Volume":88.91,"VP.25":1.81,"pKa.25":4.84}
{"Class":"acid","Name":"isopentanoic acid","InChIKey":"GWYFCOCPABKNJV-UHFFFAOYSA-N","CID":"10430","CAS":"503-74-2","InChI":"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)","SMILES":"C(C(C)C)C(O)=O","Code":"IPES","Formula":"C5H10O2","MW":102.13,"BP":175,"MP":-29,"HLC":8.33e-07,"EC":-561.6,"HBD":1,"HBA":2,"RotB":2,"TPSA":37.3,"Volume":105.34,"VP.25":0.44,"pKa.25":4.77}
{"Class":"acid","Name":"pyruvic acid","InChIKey":"LCTONWCANYUPML-UHFFFAOYSA-N","CID":"1060","CAS":"127-17-3","InChI":"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","SMILES":"CC(C(=O)O)=O","Code":"","Formula":"C3H4O3","MW":88.06,"BP":165,"MP":11,"HLC":3.23e-09,"EC":-586.85,"HBD":1,"HBA":3,"RotB":1,"TPSA":54.4,"Volume":81.86,"VP.25":1.29,"pKa.25":2.45}
{"Class":"acid","Name":"2-ethylhexanoic acid","InChIKey":"OBETXYAYXDNJHR-UHFFFAOYSA-N","CID":"8697","CAS":"149-57-5","InChI":"InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)","SMILES":"C(C(C(=O)O)CC)CCC","Code":"","Formula":"C8H16O2","MW":144.21,"BP":228,"MP":-59,"HLC":2.85e-06,"EG":-559.5,"EC":-635.1,"HBD":1,"HBA":2,"RotB":5,"TPSA":37.3,"Volume":160.14,"VP.25":0.03}
{"Class":"acid","Name":"lactic acid","InChIKey":"JVTAAEKCZFNVCJ-UHFFFAOYSA-N","CID":"612","CAS":"50-21-5","InChI":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","SMILES":"CC(C(=O)O)O","Code":"","Formula":"C3H6O3","MW":90.08,"BP":122,"MP":18,"HLC":1.13e-07,"EC":-675.21,"HBD":2,"HBA":3,"RotB":1,"TPSA":57.5,"Volume":79.28,"VP.25":0.08,"pKa.25":3.86}
{"Class":"sulfid","Name":"3-methylthio-1-propanol","InChIKey":"CZUGFKJYCPYHHV-UHFFFAOYSA-N","CID":"10448","CAS":"505-10-2","InChI":"InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3","SMILES":"C(CCO)SC","Code":"","Formula":"C4H10OS","MW":106.19,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":104.89}
{"Class":"sulfid","Name":"dimethyl sulfide","InChIKey":"QMMFVYPAHWMCMS-UHFFFAOYSA-N","CID":"1068","CAS":"75-18-3","InChI":"InChI=1S/C2H6S/c1-3-2/h1-2H3","SMILES":"CSC","Code":"","Formula":"C2H6S","MW":62.13,"BP":38,"MP":-98,"HLC":0.00161,"EG":-37.5,"EC":-65.4,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":54.94,"VP.25":502}
{"Class":"sulfid","Name":"dipropyldisulphide","InChIKey":"ALVPFGSHPUPROW-UHFFFAOYSA-N","CID":"12377","CAS":"629-19-6","InChI":"InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3","SMILES":"C(SSCCC)CC","Code":"","Formula":"C6H14S2","MW":150.31,"BP":195,"MP":-86,"HLC":0.00377,"EG":-117.3,"EC":-171.5,"HBD":0,"HBA":0,"RotB":5,"TPSA":0,"Volume":151.15,"VP.25":0.51}
{"Class":"sulfid","Name":"propanethiol","InChIKey":"SUVIGLJNEAMWEG-UHFFFAOYSA-N","CID":"7848","CAS":"107-03-9","InChI":"InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3","SMILES":"C(CC)S","Code":"","Formula":"C3H8S","MW":76.16,"BP":67,"MP":-113,"HLC":0.00812,"EG":-68.58,"EC":-100.6,"HBD":0,"HBA":0,"RotB":1,"TPSA":0,"Volume":75.66,"VP.25":154}
{"Class":"terpene","Name":"terpinolene","InChIKey":"MOYAFQVGZZPNRA-UHFFFAOYSA-N","CID":"11463","CAS":"586-62-9","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3","SMILES":"CC(=C1CC=C(CC1)C)C","Code":"","Formula":"C10H16","MW":136.23,"BP":184,"HLC":14,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":203.43,"VP.25":0.45}
{"Class":"terpene","Name":"alpha-pinene","InChIKey":"GRWFGVWFFZKLTI-UHFFFAOYSA-N","CID":"6654","CAS":"80-56-8","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","SMILES":"CC1(C2CC1CC=C2C)C","Code":"","Formula":"C10H16","MW":136.23,"BP":155,"MP":-64,"HLC":294,"EC":-16.4,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":200.77,"VP.25":4.75}
{"Class":"terpene","Name":"beta-pinene","InChIKey":"WTARULDDTDQWMU-UHFFFAOYSA-N","CID":"14896","CAS":"127-91-3","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3","SMILES":"CC1(C2CC1CCC2=C)C","Code":"","Formula":"C10H16","MW":136.23,"BP":164,"MP":-61.5,"HLC":161,"EC":-7.66,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":194.46,"VP.25":2.93}
{"Class":"terpene","Name":"3-carene","InChIKey":"BQOFWKZOCNGFEC-UHFFFAOYSA-N","CID":"443156","CAS":"13466-78-9","InChI":"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3","SMILES":"CC1(C2C1CC=C(C2)C)C","Code":"","Formula":"C10H16","MW":136.23,"BP":168,"MP":23,"HLC":107,"EG":19,"EC":-29.5,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":202.08,"VP.25":3.72}
{"Class":"terpene","Name":"limonene","InChIKey":"XMGQYMWWDOXHJM-UHFFFAOYSA-N","CID":"22311","CAS":"138-86-3","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","SMILES":"CC(C1CC=C(CC1)C)=C","Code":"","Formula":"C10H16","MW":136.23,"BP":170,"MP":-95,"HLC":32,"EC":-93.3,"HBD":0,"HBA":0,"RotB":0,"TPSA":1,"Volume":195.06,"VP.25":1.55}
{"Class":"terpene","Name":"alpha-humulene","InChIKey":"FAMPSKZZVDUYOS-HRGUGZIWSA-N","CID":"5281520","CAS":"6753-98-6","InChI":"InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+","SMILES":"CC\\1(C\\C=C(CC\\C=C(C/C=C1)/C)/C)C","Code":"","Formula":"C15H24","MW":204.35,"BP":166,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":312.62}
{"Class":"terpene","Name":"beta-myrcene","InChIKey":"UAHWPYUMFXYFJY-UHFFFAOYSA-N","CID":"31253","CAS":"123-35-3","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3","SMILES":"C(C=C(C)C)CC(C=C)=C","Code":"","Formula":"C10H16","MW":136.23,"BP":167,"MP":-10,"HLC":64,"EC":14.5,"HBD":0,"HBA":0,"RotB":0,"TPSA":4,"Volume":203.76,"VP.25":2.01}
{"Class":"terpene","Name":"(-)-trans-caryophyllene","InChIKey":"NPNUFJAVOOONJE-GFUGXAQUSA-N","CID":"5281515","CAS":"87-44-5","InChI":"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1","SMILES":"[C@H]12C(C[C@@H]1C(CC\\C=C(CC2)/C)=C)(C)C","Code":"CAPT","Formula":"C15H24","MW":204.35,"BP":262,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":355.4}
{"Class":"terpene","Name":"p-cymene","InChIKey":"HFPZCAJZSCWRBC-UHFFFAOYSA-N","CID":"7463","CAS":"99-87-6","InChI":"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3","SMILES":"C1=C(C(C)C)C=CC(=C1)C","Code":"","Formula":"C10H14","MW":134.22,"BP":176,"MP":-68.9,"HLC":11,"EC":-78,"HBD":0,"HBA":0,"RotB":1,"TPSA":0,"Volume":149.9,"VP.25":1.46}
{"Class":"terpene","Name":"geranyl acetate","InChIKey":"HIGQPQRQIQDZMP-DHZHZOJOSA-N","CID":"1549026","CAS":"105-87-3","InChI":"InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+","SMILES":"C(\\C(=C\\COC(C)=O)C)CC=C(C)C","Code":"GEST","Formula":"C12H20O2","MW":196292,"BP":228,"HLC":0.00242,"HBD":0,"HBA":2,"RotB":6,"TPSA":26.3,"Volume":257.82}
{"Class":"terpene","Name":"alpha-terpineol","InChIKey":"WUOACPNHFRMFPN-SECBINFHSA-N","CID":"443162","CAS":"10482-56-1","InChI":"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1","SMILES":"[C@@H]1(C(O)(C)C)CC=C(CC1)C","Code":"TERT","Formula":"C10H18O","MW":154.25,"BP":217,"MP":31,"HLC":0.00002,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":205.6}
{"Class":"terpene","Name":"geraniol","InChIKey":"GLZPCOQZEFWAFX-JXMROGBWSA-N","CID":"637566","CAS":"106-24-1","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+","SMILES":"C(\\C(=C\\CO)C)CC=C(C)C","Code":"GERT","Formula":"C10H18O","MW":154.25,"BP":229,"MP":-15,"HLC":0.00006,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":210.16}
{"Class":"terpene","Name":"nerol","InChIKey":"GLZPCOQZEFWAFX-YFHOEESVSA-N","CID":"643820","CAS":"106-25-2","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-","SMILES":"C(\\C(=C/CO)C)CC=C(C)C","Code":"","Formula":"C10H18O","MW":154.25,"BP":225,"HLC":0.00001,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":210.16}
{"Class":"terpene","Name":"linalool","InChIKey":"CDOSHBSSFJOMGT-UHFFFAOYSA-N","CID":"6549","CAS":"78-70-6","InChI":"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3","SMILES":"C(C(C=C)(C)O)CC=C(C)C","Code":"LINT","Formula":"C10H18O","MW":154.25,"BP":194,"HLC":0.00002,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":217.74,"VP.25":0.16}
{"Class":"terpene","Name":"beta-citronellol","InChIKey":"QMVPMAAFGQKVCJ-SNVBAGLBSA-N","CID":"8842","CAS":"106-22-9","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1","SMILES":"[C@@H](CCC=C(C)C)(CCO)C","Code":"CILT","Formula":"C10H20O","MW":156.27,"BP":222,"HLC":0.00006,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":199.03}
{"Class":"terpene","Name":"linalool oxide","InChIKey":"BRHDDEIRQPDPMG-UHFFFAOYSA-N","CID":"22310","CAS":"60047-17-8","InChI":"InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3","SMILES":"CC(C1CCC(O1)(C=C)C)(C)O","Code":"","Formula":"C10H18O2","MW":170.25,"BP":193,"HBD":1,"HBA":2,"RotB":2,"TPSA":29.5,"Volume":216.63}
{"Class":"terpene","Name":"(R)-(-)-carvone","InChIKey":"ULDHMXUKGWMISQ-SECBINFHSA-N","CID":"439570","CAS":"6485-40-1","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1","SMILES":"[C@@H]1(CC(=O)C(=CC1)C)C(=C)C","Code":"CART","Formula":"C10H14O","MW":150.22,"BP":227,"HLC":0.00008,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":206.18}
{"Class":"terpene","Name":"(S)-(+)-carvone","InChIKey":"ULDHMXUKGWMISQ-VIFPVBQESA-N","CID":"16724","CAS":"2244-16-8","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1","SMILES":"[C@@H]1(C(C)=C)CC(C(=CC1)C)=O","Code":"CAST","Formula":"C10H14O","MW":150.22,"BP":231,"MP":88.9,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":206.18}
{"Class":"terpene","Name":"1,8-cineole","InChIKey":"WEEGYLXZBRQIMU-WAAGHKOSSA-N","CID":"2758","CAS":"470-82-6","InChI":"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+","SMILES":"C12(OC(C(CC1)CC2)(C)C)C","Code":"CINT","Formula":"C10H18O","MW":154.25,"BP":176,"MP":1,"HLC":0.00011,"HBD":0,"HBA":1,"RotB":0,"TPSA":9.2,"Volume":202.66,"VP.25":1.9}
{"Class":"terpene","Name":"1,4-cineol","InChIKey":"RFFOTVCVTJUTAD-UHFFFAOYSA-N","CID":"10106","CAS":"470-67-7","InChI":"InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3","SMILES":"CC12CCC(C(C)C)(CC1)O2","Code":"CI4T","Formula":"C10H18O","MW":154.25,"BP":172,"MP":-46,"HLC":0.0002,"HBD":0,"HBA":1,"RotB":1,"TPSA":9.2,"Volume":205.07,"VP.25":1.93}
{"Class":"terpene","Name":"citral","InChIKey":"WTEVQBCEXWBHNA-JXMROGBWSA-N","CID":"638011","CAS":"5392-40-5","InChI":"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+","SMILES":"C(\\C(=C\\C=O)C)CC=C(C)C","Code":"CITT","Formula":"C10H16O","MW":152.23,"BP":229,"MP":-10,"HLC":0.00004,"HBD":0,"HBA":1,"RotB":4,"TPSA":17.1,"Volume":210.36,"VP.25":0.09}
{"Class":"terpene","Name":"(S)-(-)-citronellal","InChIKey":"NEHNMFOYXAPHSD-JTQLQIEISA-N","CID":"443157","CAS":"5949-05-3","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1","SMILES":"[C@@H](CC=O)(CCC=C(C)C)C","Code":"CIAT","Formula":"C10H18O","MW":154.25,"HBD":0,"HBA":1,"RotB":5,"TPSA":17.1,"Volume":198.02}
{"Class":"terpene","Name":"(1R)-(-)-fenchone","InChIKey":"LHXDLQBQYFFVNW-OIBJUYFYSA-N","CID":"14525","CAS":"7787-20-4","InChI":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1","SMILES":"[C@@]12(C(C(C)(C)[C@H](C1)CC2)=O)C","Code":"FENT","Formula":"C10H16O","MW":152.23,"BP":192,"MP":5,"HBD":0,"HBA":1,"RotB":0,"TPSA":17.1}
{"Class":"terpene","Name":"(R)-(+)-limonene","InChIKey":"XMGQYMWWDOXHJM-JTQLQIEISA-N","CID":"440917","CAS":"5989-27-5","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1","SMILES":"[C@H]1(C(=C)C)CC=C(CC1)C","Code":"LIMT","Formula":"C10H16","MW":136.23,"BP":176,"MP":-74.35,"HLC":26,"EC":-54.52,"HBD":0,"HBA":0,"RotB":1,"TPSA":0,"Volume":195.06,"VP.25":1.98}
{"Class":"terpene","Name":"(-)-menthone","InChIKey":"NFLGAXVYCFJBMK-BDAKNGLRSA-N","CID":"26447","CAS":"14073-97-3","InChI":"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1","SMILES":"[C@@H]1(C(C[C@@H](CC1)C)=O)C(C)C","Code":"MENT","Formula":"C10H18O","MW":154.25,"BP":207,"MP":-6,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1}
{"Class":"terpene","Name":"(1R)-(-)-myrtenal","InChIKey":"KMRMUZKLFIEVAO-UHFFFAOYSA-N","CID":"61130","CAS":"564-94-3","InChI":"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3","SMILES":"CC1(C2C(=CCC1C2)C=O)C","Code":"MYRT","Formula":"C10H14O","MW":150.22,"BP":220,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":208.91}
{"Class":"terpene","Name":"(+)-alpha-pinene","InChIKey":"GRWFGVWFFZKLTI-RKDXNWHRSA-N","CID":"82227","CAS":"7785-70-8","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1","SMILES":"[C@H]12C([C@H](CC=C1C)C2)(C)C","Code":"PINT","Formula":"C10H16","MW":136.23,"BP":155,"MP":-62,"EC":-64.9,"HBD":0,"HBA":0,"RotB":0,"TPSA":0,"Volume":200.77}
{"Class":"terpene","Name":"(R)-(+)-pulegon","InChIKey":"NZGWDASTMWDZIW-MRVPVSSYSA-N","CID":"442495","CAS":"89-82-7","InChI":"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1","SMILES":"[C@@H]1(CC(=O)C(=C(C)C)CC1)C","Code":"PULT","Formula":"C10H16O","MW":152.23,"BP":224,"HBD":0,"HBA":1,"RotB":0,"TPSA":17.1,"Volume":199.15}
{"Class":"terpene","Name":"(-)-alpha-thujone","InChIKey":"USMNOWBWPHYOEA-MRTMQBJTSA-N","CID":"261491","CAS":"546-80-5","InChI":"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1","SMILES":"[C@@]12([C@H](C1)[C@H](C(=O)C2)C)C(C)C","Code":"THUT","Formula":"C10H16O","MW":152.23,"BP":203,"HLC":0.00007,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":195.66}
{"Class":"terpene","Name":"alpha-bisabolol","InChIKey":"RGZSQWQPBWRIAQ-CABCVRRESA-N","CID":"10586","CAS":"23089-26-1","InChI":"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1","SMILES":"[C@@]([C@@H]1CC=C(CC1)C)(O)(CCC=C(C)C)C","Code":"BIST","Formula":"C15H26O","MW":222.37,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":303.74}
{"Class":"terpene","Name":"e,e-farnesol","InChIKey":"CRDAMVZIKSXKFV-YFVJMOTDSA-N","CID":"445070","CAS":"106-28-5","InChI":"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+","SMILES":"C(\\C(=C\\CO)C)C/C=C(/CCC=C(C)C)C","Code":"FART","Formula":"C15H26O","MW":222.37,"HBD":1,"HBA":1,"RotB":7,"TPSA":20.2,"Volume":309.64}
{"Class":"terpene","Name":"alpha-ionone","InChIKey":"UZFLPKAIBPNNCA-BQYQJAHWSA-N","CID":"5282108","CAS":"127-41-3","InChI":"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+","SMILES":"CC1(C(C(=CCC1)C)\\C=C\\C(=O)C)C","Code":"AIOT","Formula":"C13H20O","MW":192.3,"BP":259,"HLC":0.00018,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":264.15}
{"Class":"terpene","Name":"beta-ionone","InChIKey":"PSQYTAPXSHCGMF-BQYQJAHWSA-N","CID":"638014","CAS":"79-77-6","InChI":"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+","SMILES":"CC(/C=C/C1=C(C)CCCC1(C)C)=O","Code":"BIOT","Formula":"C13H20O","MW":192.3,"EC":-261.5,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":274.85}
{"Class":"terpene","Name":"l-limonen","InChIKey":"XMGQYMWWDOXHJM-SNVBAGLBSA-N","CID":"439250","CAS":"5989-54-8","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1","SMILES":"[C@@H]1(C(=C)C)CC=C(CC1)C","Code":"LILT","Formula":"C10H16","MW":136.23,"BP":175,"MP":-90,"HLC":0.38,"HBD":0,"HBA":0,"RotB":1,"TPSA":0,"Volume":195.06,"VP.25":1.44}
{"Class":"aldehyde","Name":"acetaldehyde","InChIKey":"IKHGUXGNUITLKF-UHFFFAOYSA-N","CID":"177","CAS":"75-07-0","InChI":"InChI=1S/C2H4O/c1-2-3/h2H,1H3","SMILES":"CC=O","Code":"ACEA","Formula":"CH3CHO","MW":44.05,"BP":21,"MP":-125,"HLC":0.00007,"EG":-170.7,"EC":-196.4,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":48.44,"VP.25":902,"pKa.25":13.57}
{"Class":"aldehyde","Name":"propanal","InChIKey":"NBBJYMSMWIIQGU-UHFFFAOYSA-N","CID":"527","CAS":"123-38-6","InChI":"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3","SMILES":"C(C)C=O","Code":"PROA","Formula":"C3H6O","MW":58.08,"BP":46,"MP":-81,"HLC":0.00007,"EG":-188.7,"EC":-218.3,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":68.34,"VP.25":317}
{"Class":"aldehyde","Name":"butanal","InChIKey":"ZTQSAGDEMFDKMZ-UHFFFAOYSA-N","CID":"261","CAS":"123-72-8","InChI":"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3","SMILES":"C(CC=O)C","Code":"BUTA","Formula":"C4H8O","MW":72.11,"BP":75,"MP":-96,"HLC":0.00012,"EG":-211.8,"EC":-245.4,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":86.83,"VP.25":111}
{"Class":"aldehyde","Name":"pentanal","InChIKey":"HGBOYTHUEUWSSQ-UHFFFAOYSA-N","CID":"8063","CAS":"110-62-3","InChI":"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3","SMILES":"C(CCC)C=O","Code":"PENA","Formula":"C5H10O","MW":86.13,"BP":102,"MP":-92,"HLC":0.00015,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1,"Volume":104.74,"VP.25":26}
{"Class":"aldehyde","Name":"hexanal","InChIKey":"JARKCYVAAOWBJS-UHFFFAOYSA-N","CID":"6184","CAS":"66-25-1","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3","SMILES":"C(CCC)CC=O","Code":"HEXA","Formula":"C6H12O","MW":100.16,"BP":130,"MP":-56,"HLC":0.00021,"HBD":0,"HBA":1,"RotB":4,"TPSA":17.1,"Volume":122.64,"VP.25":11.3}
{"Class":"aldehyde","Name":"E2-hexenal","InChIKey":"MBDOYVRWFFCFHM-SNAWJCMRSA-N","CID":"5281168","CAS":"6728-26-3","InChI":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+","SMILES":"C(/C=C/C=O)CC","Code":"HX2A","Formula":"C6H10O","MW":98.14,"BP":146.7,"HLC":0.0001,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1,"Volume":126.21,"VP.25":6.6}
{"Class":"O ring","Name":"furfural","InChIKey":"HYBBIBNJHNGZAN-UHFFFAOYSA-N","CID":"7362","CAS":"98-01-1","InChI":"InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H","SMILES":"C1=C(OC=C1)C=O","Code":"FURL","Formula":"C5H4O2","MW":96.08,"BP":161.7,"MP":-36.5,"HLC":3.37e-06,"EG":-151.04,"EC":-200.2,"HBD":0,"HBA":2,"RotB":1,"TPSA":30.2,"Volume":90.05,"VP.25":2.21}
{"Class":"aldehyde","Name":"2-propenal","InChIKey":"HGINCPLSRVDWNT-UHFFFAOYSA-N","CID":"7847","CAS":"107-02-8","InChI":"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2","SMILES":"O=CC=C","Code":"","Formula":"C3H4O","MW":56.06,"BP":53,"MP":-87,"HLC":0.00012,"EC":-120,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":68.65,"VP.25":274}
{"Class":"aldehyde","Name":"octanal","InChIKey":"NUJGJRNETVAIRJ-UHFFFAOYSA-N","CID":"454","CAS":"124-13-0","InChI":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3","SMILES":"C(CCCC=O)CCC","Code":"OCTA","Formula":"C8H16O","MW":128.21,"BP":171,"MP":12,"HLC":0.00051,"EC":-334.7,"HBD":0,"HBA":1,"RotB":6,"TPSA":17.1,"Volume":158.45}
{"Class":"aldehyde","Name":"decanal","InChIKey":"KSMVZQYAVGTKIV-UHFFFAOYSA-N","CID":"8175","CAS":"112-31-2","InChI":"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3","SMILES":"C(CCC)CCCCCC=O","Code":"DECA","Formula":"C10H20O","MW":156.27,"BP":207,"MP":-5,"HLC":0.0018,"HBD":0,"HBA":1,"RotB":8,"TPSA":17.1,"Volume":194.27,"VP.25":0.1}
{"Class":"aldehyde","Name":"heptanal","InChIKey":"FXHGMKSSBGDXIY-UHFFFAOYSA-N","CID":"8130","CAS":"111-71-7","InChI":"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3","SMILES":"C(CCCC=O)CC","Code":"HEPA","Formula":"C7H14O","MW":114.19,"BP":153,"MP":-43,"HLC":0.00027,"EG":-264,"EC":-312,"HBD":0,"HBA":1,"RotB":5,"TPSA":17.1,"Volume":140.55,"VP.25":3.52}
{"Class":"aldehyde","Name":"E2-octenal","InChIKey":"LVBXEMGDVWVTGY-VOTSOKGWSA-N","CID":"5283324","CAS":"2548-87-0","InChI":"InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+","SMILES":"C(C\\C=C\\C=O)CCC","Code":"OC2A","Formula":"C8H14O","MW":126.2,"HBD":0,"HBA":1,"RotB":5,"TPSA":17.1,"Volume":162.02}
{"Class":"aldehyde","Name":"nonanal","InChIKey":"GYHFUZHODSMOHU-UHFFFAOYSA-N","CID":"31289","CAS":"124-19-6","InChI":"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3","SMILES":"C(C)CCCCCCC=O","Code":"NONA","Formula":"C9H18O","MW":142.24,"BP":191,"HLC":0.00073,"HBD":0,"HBA":1,"RotB":7,"TPSA":17.1,"Volume":176.36,"VP.25":0.37}
{"Class":"aldehyde","Name":"E2-heptenal","InChIKey":"NDFKTBCGKNOHPJ-AATRIKPKSA-N","CID":"5283316","CAS":"18829-55-5","InChI":"InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+","SMILES":"C(\\C=C\\C=O)CCC","Code":"","Formula":"C7H12O","MW":112.17,"HBD":0,"HBA":1,"RotB":4,"TPSA":17.1,"Volume":144.11}
{"Class":"ketone","Name":"acetone","InChIKey":"CSCPPACGZOOCGX-UHFFFAOYSA-N","CID":"180","CAS":"67-64-1","InChI":"InChI=1S/C3H6O/c1-3(2)4/h1-2H3","SMILES":"CC(=O)C","Code":"PRON","Formula":"C3H6O","MW":58.08,"BP":56.3,"MP":-94,"HLC":0.00004,"EG":-218.5,"EC":-249.4,"HBD":0,"HBA":1,"RotB":0,"TPSA":17.1,"Volume":68.93,"VP.25":232}
{"Class":"ketone","Name":"2-butanone","InChIKey":"ZWEHNKRNPOVVGH-UHFFFAOYSA-N","CID":"6569","CAS":"78-93-3","InChI":"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3","SMILES":"C(C(C)=O)C","Code":"BUTN","Formula":"C4H8O","MW":72.11,"BP":80,"MP":-87,"HLC":0.00006,"EG":-238.6,"EC":-273.3,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":87.57,"VP.25":90.6,"pKa.25":14.7}
{"Class":"ketone","Name":"2-pentanone","InChIKey":"XNLICIUVMPYHGG-UHFFFAOYSA-N","CID":"7895","CAS":"107-87-9","InChI":"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3","SMILES":"C(C(C)=O)CC","Code":"PENN","Formula":"C5H10O","MW":86.13,"BP":101,"MP":-78,"HLC":0.00008,"EG":-259.1,"EC":-297.3,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":105.03,"VP.25":35.4}
{"Class":"ketone","Name":"2-heptanone","InChIKey":"CATSNJVOTSVZJV-UHFFFAOYSA-N","CID":"8051","CAS":"110-43-0","InChI":"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3","SMILES":"C(CCCC)C(C)=O","Code":"HEPN","Formula":"C7H14O","MW":114.19,"BP":149,"MP":-35,"HLC":0.00017,"HBD":0,"HBA":1,"RotB":4,"TPSA":17.1,"Volume":140.84,"VP.25":3.86}
{"Class":"ketone","Name":"6-methyl-5-hepten-2-one","InChIKey":"UHEPJGULSIKKTP-UHFFFAOYSA-N","CID":"9862","CAS":"110-93-0","InChI":"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3","SMILES":"C(C(=O)C)CC=C(C)C","Code":"MH2N","Formula":"C8H14O","MW":126.2,"BP":173,"MP":-67,"EG":-251,"EC":-311.1,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1,"Volume":166.82,"VP.25":57.1}
{"Class":"ketone","Name":"2,3-butanedione","InChIKey":"QSJXEFYPDANLFS-UHFFFAOYSA-N","CID":"650","CAS":"431-03-8","InChI":"InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3","SMILES":"CC(C(C)=O)=O","Code":"BEDN","Formula":"C4H6O2","MW":86.09,"BP":88,"MP":-2.4,"HLC":0.00001,"EG":-326.8,"EC":-365.5,"HBD":0,"HBA":2,"RotB":1,"TPSA":34.1,"Volume":95.8,"VP.25":56.8}
{"Class":"ketone","Name":"3-hydroxy-2-butanone","InChIKey":"ROWKJAVDOGWPAT-UHFFFAOYSA-N","CID":"179","CAS":"513-86-0","InChI":"InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3","SMILES":"CC(C(C)=O)O","Code":"HBUN","Formula":"C4H8O2","MW":88.11,"BP":148,"MP":15,"HLC":0.00001,"HBD":1,"HBA":2,"RotB":1,"TPSA":37.3,"Volume":90.9,"VP.25":2.69}
{"Class":"ketone","Name":"3-penten-2-one","InChIKey":"LABTWGUMFABVFG-ARJAWSKDSA-N","CID":"12248","CAS":"625-33-2","InChI":"InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-","SMILES":"CC(=O)\\C=C/C","Code":"P2ON","Formula":"C5H8O","MW":84.12,"BP":121,"HLC":0.00004,"EG":-136,"EC":-69.5,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":108.71,"VP.25":39.1}
{"Class":"ketone","Name":"2-hexanone","InChIKey":"QQZOPKMRPOGIEB-UHFFFAOYSA-N","CID":"11583","CAS":"591-78-6","InChI":"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3","SMILES":"C(C(C)=O)CCC","Code":"HEXN","Formula":"C6H12O","MW":100.16,"BP":127,"MP":-57,"HLC":0.00009,"EG":-279.8,"EC":-322,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1,"Volume":122.94,"VP.25":11.6}
{"Class":"ketone","Name":"3-hexanone","InChIKey":"PFCHFHIRKBAQGU-UHFFFAOYSA-N","CID":"11509","CAS":"589-38-8","InChI":"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3","SMILES":"C(C(CC)=O)CC","Code":"3HXN","Formula":"C6H12O","MW":100.16,"BP":123,"MP":-55.5,"HLC":0.00012,"EG":-278.25,"EC":-320.13,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1,"Volume":124.15,"VP.25":13.9}
{"Class":"ketone","Name":"cyclohexanone","InChIKey":"JHIVVAPYMSGYDF-UHFFFAOYSA-N","CID":"7967","CAS":"108-94-1","InChI":"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2","SMILES":"O=C1CCCCC1","Code":"CYHN","Formula":"C6H10O","MW":98.14,"BP":155,"MP":-47,"HLC":9e-06,"EG":-231.1,"EC":-276.1,"HBD":0,"HBA":1,"RotB":0,"TPSA":17.1,"Volume":116.59,"VP.25":4.33,"pKa.25":11.3}
{"Class":"ketone","Name":"2-octanone","InChIKey":"ZPVFWPFBNIEHGJ-UHFFFAOYSA-N","CID":"8093","CAS":"111-13-7","InChI":"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3","SMILES":"C(C(C)=O)CCCCC","Code":"OCTN","Formula":"C8H16O","MW":128.21,"BP":173,"MP":-16,"HLC":0.00019,"EG":-345.1,"EC":-384.6,"HBD":0,"HBA":1,"RotB":5,"TPSA":17.1,"Volume":158.75,"VP.25":1.35}
{"Class":"ketone","Name":"nonanone","InChIKey":"VKCYHJWLYTUGCC-UHFFFAOYSA-N","CID":"13187","CAS":"821-55-6","InChI":"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3","SMILES":"C(CCCCC)CC(C)=O","Code":"NONN","Formula":"C9H18O","MW":142.24,"MP":-21,"HLC":0.00037,"EG":-340.8,"EC":-397.2,"HBD":0,"HBA":1,"RotB":6,"TPSA":17.1,"Volume":176.66,"VP.25":0.62}
{"Class":"ketone","Name":"3-heptanone","InChIKey":"NGAZZOYFWWSOGK-UHFFFAOYSA-N","CID":"7802","CAS":"106-35-4","InChI":"InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3","SMILES":"C(C(CC)=O)CCC","Code":"3HPN","Formula":"C7H14O","MW":114.19,"BP":146,"MP":-39,"HLC":0.00009,"HBD":0,"HBA":1,"RotB":4,"TPSA":17.1,"Volume":142.06,"VP.25":2.6}
{"Class":"arom","Name":"phenethyl alcohol","InChIKey":"WRMNZCZEMHIOCP-UHFFFAOYSA-N","CID":"6054","CAS":"60-12-8","InChI":"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2","SMILES":"C1=C(C=CC=C1)CCO","Code":"PELM","Formula":"C8H10O","MW":122.16,"BP":218.2,"MP":-27,"HLC":2.56e-07,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":122.59,"VP.25":0.09}
{"Class":"arom","Name":"benzyl alcohol","InChIKey":"WVDDGKGOMKODPV-UHFFFAOYSA-N","CID":"244","CAS":"100-51-6","InChI":"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2","SMILES":"C1=CC=CC=C1CO","Code":"BOLM","Formula":"C7H8O","MW":108.14,"BP":203,"MP":-16,"HLC":3.37e-07,"EG":-94.6,"EC":-154.9,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":104.06,"VP.25":0.09,"pKa.25":15.4}
{"Class":"arom","Name":"methyl salicylate","InChIKey":"OSWPMRLSEDHDFF-UHFFFAOYSA-N","CID":"4133","CAS":"119-36-8","InChI":"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3","SMILES":"C1=CC(=C(C=C1)C(=O)OC)O","Code":"MSAM","Formula":"C8H8O3","MW":152.15,"BP":222,"MP":-8,"HLC":0.0001,"HBD":1,"HBA":3,"RotB":2,"TPSA":46.5,"Volume":143.66,"VP.25":0.03,"pKa.25":9.87}
{"Class":"arom","Name":"methyl benzoate","InChIKey":"QPJVMBTYPHYUOC-UHFFFAOYSA-N","CID":"7150","CAS":"93-58-3","InChI":"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3","SMILES":"C1=C(C(OC)=O)C=CC=C1","Code":"","Formula":"C8H8O2","MW":136.15,"BP":198,"MP":-12,"HLC":0.00003,"EG":-269.3,"EC":-324.3,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":132.48,"VP.25":0.38}
{"Class":"arom","Name":"ethyl benzoate","InChIKey":"MTZQAGJQAFMTAQ-UHFFFAOYSA-N","CID":"7165","CAS":"93-89-0","InChI":"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","SMILES":"C1=C(C(OCC)=O)C=CC=C1","Code":"2EBM","Formula":"C9H10O2","MW":150.17,"BP":212,"MP":-34,"HLC":0.00007,"HBD":1,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":149.49,"VP.25":0.27}
{"Class":"arom","Name":"phenethyl acetate","InChIKey":"MDHYEMXUFSJLGV-UHFFFAOYSA-N","CID":"7654","CAS":"103-45-7","InChI":"InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3","SMILES":"C1=C(C=CC=C1)CCOC(C)=O","Code":"","Formula":"C10H12O2","MW":164.2,"BP":238,"MP":-31.1,"HLC":0.00002,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":168.65}
{"Class":"arom","Name":"benzaldehyde","InChIKey":"HUMNYLRZRPPJDN-UHFFFAOYSA-N","CID":"240","CAS":"100-52-7","InChI":"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H","SMILES":"C1=CC=CC=C1C=O","Code":"BEAM","Formula":"C7H6O","MW":106.12,"BP":178,"MP":-26,"HLC":0.00003,"EG":-36.8,"EC":-87.1,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":104.08,"VP.25":0.13}
{"Class":"arom","Name":"phenylacetaldehyde","InChIKey":"DTUQWGWMVIHBKE-UHFFFAOYSA-N","CID":"998","CAS":"122-78-1","InChI":"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2","SMILES":"C1=C(C=CC=C1)CC=O","Code":"PAAM","Formula":"C8H8O","MW":120.15,"BP":195,"MP":-10,"HLC":5.48e-06,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":124.59,"VP.25":0.39}
{"Class":"arom","Name":"acetophenone","InChIKey":"KWOLFJPFCHCOCG-UHFFFAOYSA-N","CID":"7410","CAS":"98-86-2","InChI":"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3","SMILES":"C1=CC=CC=C1C(C)=O","Code":"PENM","Formula":"C8H8O","MW":120.15,"BP":202,"MP":19,"HLC":0.00001,"EG":-86.7,"EC":-142.5,"HBD":0,"HBA":1,"RotB":1,"TPSA":17.1,"Volume":122.3,"VP.25":0.4}
{"Class":"arom","Name":"ethyl cinnamate","InChIKey":"KBEBGUQPQBELIU-CMDGGOBGSA-N","CID":"637758","CAS":"103-36-6","InChI":"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+","SMILES":"C1=C(/C=C/C(OCC)=O)C=CC=C1","Code":"","Formula":"C11H12O2","MW":176.21,"BP":271,"MP":6,"HLC":4.26e-06,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":193.23,"VP.25":0}
{"Class":"arom","Name":"2-methylphenol","InChIKey":"QWVGKYWNOKOFNN-UHFFFAOYSA-N","CID":"335","CAS":"95-48-7","InChI":"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3","SMILES":"C1=C(C(=CC=C1)C)O","Code":"2MPM","Formula":"C7H8O","MW":108.14,"BP":191,"MP":29,"HLC":1.2e-06,"EG":-128.3,"EC":-202,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":107.59,"VP.25":0.21,"pKa.25":10.28}
{"Class":"arom","Name":"4-ethylguaiacol","InChIKey":"CHWNEIVBYREQRF-UHFFFAOYSA-N","CID":"62465","CAS":"2785-89-9","InChI":"InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3","SMILES":"C1=C(C(=CC(=C1)CC)OC)O","Code":"","Formula":"C9H12O2","MW":152.19,"BP":234,"MP":15,"HBD":1,"HBA":2,"RotB":2,"TPSA":29.5,"Volume":158.25}
{"Class":"arom","Name":"eugenol","InChIKey":"RRAFCDWBNXTKKO-UHFFFAOYSA-N","CID":"3314","CAS":"97-53-0","InChI":"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3","SMILES":"C1=C(C(=CC=C1CC=C)O)OC","Code":"EUGM","Formula":"C10H12O2","MW":164.2,"BP":254,"MP":-12,"HLC":4.81e-08,"HBD":1,"HBA":2,"RotB":3,"TPSA":29.5,"Volume":181.27,"pKa.25":10.19}
{"Class":"arom","Name":"salicyl aldehyde","InChIKey":"SMQUZDBALVYZAC-UHFFFAOYSA-N","CID":"6998","CAS":"90-02-8","InChI":"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H","SMILES":"C1=CC=CC(=C1C=O)O","Code":"SAAM","Formula":"C7H6O2","MW":122.12,"BP":197,"MP":1,"HLC":5.61e-06,"HBD":1,"HBA":2,"RotB":1,"TPSA":37.3,"Volume":114.6,"VP.25":0.59}
{"Class":"arom","Name":"2-hydroxy-anisole","InChIKey":"LHGVFZTZFXWLCP-UHFFFAOYSA-N","CID":"460","CAS":"90-05-1","InChI":"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3","SMILES":"C1=C(C(=CC=C1)O)OC","Code":"HANM","Formula":"C7H8O2","MW":124.14,"BP":205,"MP":26,"HLC":1.2e-06,"HBD":1,"HBA":2,"RotB":1,"TPSA":29.5,"Volume":119.09,"VP.25":0.1,"pKa.25":9.98}
{"Class":"arom","Name":"4-propenyl anisole","InChIKey":"RUVINXPYWBROJD-ONEGZZNKSA-N","CID":"637563","CAS":"104-46-1","InChI":"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","SMILES":"C1=CC(=CC=C1\\C=C\\C)OC","Code":"PANM","Formula":"C10H12O","MW":148.2,"BP":235,"MP":21.3,"HLC":0.00007,"EC":-105.5,"HBD":0,"HBA":1,"RotB":2,"TPSA":9.2,"Volume":167.14}
{"Class":"arom","Name":"4-methoxybenzaldehyde","InChIKey":"ZRSNZINYAWTAHE-UHFFFAOYSA-N","CID":"31244","CAS":"123-11-5","InChI":"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3","SMILES":"C1=CC(=CC=C1C=O)OC","Code":"MBAM","Formula":"C8H8O2","MW":136.15,"BP":248,"MP":-1,"HLC":7.94e-07,"EC":-247,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":135.92}
{"Class":"arom","Name":"4-isopropylbenzaldehyde","InChIKey":"WTWBUQJHJGUZCY-UHFFFAOYSA-N","CID":"326","CAS":"122-03-2","InChI":"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3","SMILES":"C1=C(C=CC(=C1)C(C)C)C=O","Code":"IPBM","Formula":"C10H12O","MW":148.2,"BP":235,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":157.14}
{"Class":"arom","Name":"4-methoxybenzene","InChIKey":"RDOXTESZEPMUJZ-UHFFFAOYSA-N","CID":"7519","CAS":"100-66-3","InChI":"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3","SMILES":"C1=C(OC)C=CC=C1","Code":"MEBM","Formula":"C7H8O","MW":108.14,"BP":154,"MP":-37,"HLC":0.00048,"HBD":0,"HBA":1,"RotB":1,"TPSA":9.2,"Volume":107.74,"VP.25":3.54,"pKa.25":-6.51}
{"Class":"arom","Name":"4-allyl-1,2-dimethoxybenzene","InChIKey":"ZYEMGPIYFIJGTP-UHFFFAOYSA-N","CID":"7127","CAS":"93-15-2","InChI":"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3","SMILES":"C1=C(CC=C)C=CC(=C1OC)OC","Code":"DMBM","Formula":"C11H14O2","MW":178.23,"BP":254,"MP":-4,"HLC":5.6e-06,"HBD":0,"HBA":2,"RotB":4,"TPSA":18.5,"Volume":201.27}
{"Class":"arom","Name":"2,4,5-trimethoxy-1-propenylbenzene","InChIKey":"RKFAZBXYICVSKP-WAYWQWQTSA-N","CID":"636822","CAS":"2883-98-9","InChI":"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-","SMILES":"C1=C(OC)C(=CC(=C1\\C=C/C)OC)OC","Code":"TMPM","Formula":"C12H16O3","MW":208.25,"BP":296,"MP":57,"HBD":0,"HBA":3,"RotB":4,"TPSA":27.7,"Volume":229.16}
{"Class":"arom","Name":"benzyl cyanide","InChIKey":"SUSQOBVLVYHIEX-UHFFFAOYSA-N","CID":"8794","CAS":"140-29-4","InChI":"InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2","SMILES":"C1=C(C=CC=C1)CC#N","Code":"BCYM","Formula":"C8H7N","MW":117.15,"BP":234,"MP":-24,"HLC":2.47e-06,"HBD":0,"HBA":1,"RotB":1,"TPSA":23.8,"Volume":129.67}
{"Class":"arom","Name":"iso-eugenol","InChIKey":"BJIOGJUNALELMI-ONEGZZNKSA-N","CID":"853433","CAS":"97-54-1","InChI":"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+","SMILES":"C1=C(C=CC(=C1OC)O)\\C=C\\C","Code":"IEUM","Formula":"C10H12O2","MW":164.2,"BP":266,"MP":-10,"HLC":2.67e-08,"HBD":1,"HBA":2,"RotB":2,"TPSA":29.5,"Volume":178.56}
{"Class":"arom","Name":"4-methylphenol","InChIKey":"IWDCLRJOBJJRNH-UHFFFAOYSA-N","CID":"2879","CAS":"106-44-5","InChI":"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3","SMILES":"C1=C(C)C=CC(=C1)O","Code":"4MPM","Formula":"C7H8O","MW":108.14,"BP":202,"MP":32,"HLC":1e-06,"EG":-125.3,"EC":-193,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":107.38,"VP.25":0.11}
{"Class":"arom","Name":"4-ethylphenol","InChIKey":"HXDOZKJGKXYMEW-UHFFFAOYSA-N","CID":"31242","CAS":"123-07-9","InChI":"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3","SMILES":"C1=C(CC)C=CC(=C1)O","Code":"","Formula":"C8H10O","MW":122.16,"BP":218,"MP":40,"HLC":7.73e-07,"EG":-144.3,"EC":-224.4,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":125.52,"VP.25":0.04,"pKa.25":10}
{"Class":"arom","Name":"2-propylphenol","InChIKey":"LCHYEKKJCUJAKN-UHFFFAOYSA-N","CID":"12570","CAS":"644-35-9","InChI":"InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3","SMILES":"C1=CC=CC(=C1CCC)O","Code":"2PPM","Formula":"C9H12O","MW":136.19,"BP":224,"MP":7,"HLC":1.09e-06,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":144.04,"pKa.25":10.47}
{"Class":"arom","Name":"3-phenyl-2e-propenal","InChIKey":"KJPRLNWUNMBNBZ-QPJJXVBHSA-N","CID":"637511","CAS":"14371-10-9","InChI":"InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+","SMILES":"C1=CC(=CC=C1)\\C=C\\C=O","Code":"PPRM","Formula":"C9H8O","MW":132.16,"BP":250,"MP":-9,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1,"Volume":143.97}
{"Class":"arom","Name":"benzonitrile","InChIKey":"JFDZBHWFFUWGJE-UHFFFAOYSA-N","CID":"7505","CAS":"100-47-0","InChI":"InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H","SMILES":"C1=CC=CC(=C1)C#N","Code":"BNIM","Formula":"C7H5N","MW":103.12,"BP":191,"MP":-13,"HLC":0.00005,"EG":219,"EC":163.2,"HBD":0,"HBA":1,"RotB":0,"TPSA":23.8,"Volume":109.87,"VP.25":0.77}
{"Class":"arom","Name":"methyl jasmonate","InChIKey":"GEWDNTWNSAZUDX-SNAWJCMRSA-N","CID":"62388","CAS":"39924-52-2","InChI":"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+","SMILES":"C(C1C(C(=O)CC1)C\\C=C\\CC)C(OC)=O","Code":"MJSM","Formula":"C13H20O3","MW":224.3,"HBD":0,"HBA":3,"RotB":6,"TPSA":43.4}
{"Class":"arom","Name":"benzyl acetate","InChIKey":"QUKGYYKBILRGFE-UHFFFAOYSA-N","CID":"8785","CAS":"140-11-4","InChI":"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","SMILES":"C1=C(COC(C)=O)C=CC=C1","Code":"","Formula":"C9H10O2","MW":150.17,"BP":206,"MP":-51,"HLC":0.00001,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":150.77,"VP.25":0.18}
{"Class":"arom","Name":"4-propylphenol","InChIKey":"KLSLBUSXWBJMEC-UHFFFAOYSA-N","CID":"12580","CAS":"645-56-7","InChI":"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3","SMILES":"C1=CC(=CC=C1CCC)O","Code":"","Formula":"C9H12O","MW":136.19,"BP":223,"MP":22,"HLC":1.14e-06,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":143.06,"pKa.25":10.34}
{"Class":"arom","Name":"3-methylphenol","InChIKey":"RLSSMJSEOOYNOY-UHFFFAOYSA-N","CID":"342","CAS":"108-39-4","InChI":"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3","SMILES":"C1=C(C)C=CC=C1O","Code":"3MPM","Formula":"C7H8O","MW":108.14,"BP":203,"MP":8,"HLC":8.56e-07,"EG":-133.6,"EC":-193.3,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":107.46,"VP.25":0.11,"pKa.25":10.09}
{"Class":"arom","Name":"2-ethylphenol","InChIKey":"IXQGCWUGDFDQMF-UHFFFAOYSA-N","CID":"6997","CAS":"90-00-6","InChI":"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3","SMILES":"C1=CC=CC(=C1CC)O","Code":"2EPM","Formula":"C8H10O","MW":122.16,"BP":195,"MP":-18,"HLC":4.61e-06,"EG":-145.2,"EC":-208.8,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":126.5,"VP.25":0.15,"pKa.25":10.2}
{"Class":"arom","Name":"benzoic acid","InChIKey":"WPYMKLBDIGXBTP-UHFFFAOYSA-N","CID":"243","CAS":"65-85-0","InChI":"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","SMILES":"C1=CC=CC=C1C(O)=O","Code":"BENM","Formula":"C7H6O2","MW":122.12,"BP":249,"MP":121,"HLC":3.81e-08,"EC":-385.06,"HBD":1,"HBA":2,"RotB":1,"TPSA":37.3,"Volume":109,"VP.25":0,"pKa.25":4.19}
{"Class":"arom","Name":"4hydroxy-3-methoxybenzaldehyde","InChIKey":"MWOOGOJBHIARFG-UHFFFAOYSA-N","CID":"1183","CAS":"121-33-5","InChI":"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3","SMILES":"C1=C(OC)C(=CC=C1C=O)O","Code":"HMBM","Formula":"C8H8O3","MW":152.15,"BP":285,"MP":81,"HLC":2.15e-09,"HBD":1,"HBA":3,"RotB":2,"TPSA":46.5,"Volume":147.35,"pKa.25":7.4}
{"Class":"alcohol","Name":"methanol","InChIKey":"OKKJLVBELUTLKV-UHFFFAOYSA-N","CID":"887","CAS":"67-56-1","InChI":"InChI=1S/CH4O/c1-2/h2H,1H3","SMILES":"CO","Code":"","Formula":"CH4O","MW":32.04,"BP":64.7,"MP":-98,"HLC":4.55e-06,"EG":-201,"EC":-238.4,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":34.15,"VP.25":127,"pKa.25":15.3}
{"Class":"alcohol","Name":"ethanol","InChIKey":"LFQSCWFLJHTTHZ-UHFFFAOYSA-N","CID":"702","CAS":"64-17-5","InChI":"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3","SMILES":"C(C)O","Code":"","Formula":"C2H6O","MW":46.07,"BP":78,"MP":-114,"HLC":5e-06,"EG":-235.3,"EC":-277,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":49.61,"VP.25":59.3,"pKa.25":15.9}
{"Class":"alcohol","Name":"1-propanol","InChIKey":"BDERNNFJNOPAEC-UHFFFAOYSA-N","CID":"1031","CAS":"71-23-8","InChI":"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3","SMILES":"C(CO)C","Code":"PROL","Formula":"C3H8O","MW":60.1,"BP":97,"MP":-127,"HLC":7.41e-06,"EG":-255.6,"EC":-302.54,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":68.56,"VP.25":21,"pKa.25":16.1}
{"Class":"alcohol","Name":"1-butanol","InChIKey":"LRHPLDYGYMQRHN-UHFFFAOYSA-N","CID":"263","CAS":"71-36-3","InChI":"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3","SMILES":"C(CCO)C","Code":"BUTL","Formula":"C4H10O","MW":74.12,"BP":116,"MP":-90,"HLC":8.81e-06,"EG":-275.28,"EC":-328,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":86.46,"VP.25":6.7,"pKa.25":16.1}
{"Class":"alcohol","Name":"1-pentanol","InChIKey":"AMQJEAYHLZJPGS-UHFFFAOYSA-N","CID":"6276","CAS":"71-41-0","InChI":"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3","SMILES":"C(CCO)CC","Code":"PENL","Formula":"C5H12O","MW":88.15,"BP":136,"MP":-78,"HLC":0.00001,"EG":-295.63,"EC":-351.62,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":104.37,"VP.25":2.2}
{"Class":"alcohol","Name":"1-hexanol","InChIKey":"ZSIAUFGUXNUGDI-UHFFFAOYSA-N","CID":"8103","CAS":"111-27-3","InChI":"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3","SMILES":"C(CC)CCCO","Code":"HEXL","Formula":"C6H14O","MW":102.17,"BP":156,"MP":-52,"HLC":0.00002,"EG":-314.7,"EC":-377.5,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":122.27,"VP.25":0.93}
{"Class":"alcohol","Name":"1-octanol","InChIKey":"KBPLFHHGFOOTCA-UHFFFAOYSA-N","CID":"957","CAS":"111-87-5","InChI":"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3","SMILES":"C(CCCCO)CCC","Code":"OCTL","Formula":"C8H18O","MW":130.23,"BP":196,"MP":-15,"HLC":0.00002,"EG":-356.9,"EC":-426.6,"HBD":1,"HBA":1,"RotB":6,"TPSA":20.2,"Volume":158.09,"VP.25":0.08}
{"Class":"alcohol","Name":"2-octanol","InChIKey":"SJWFXCIHNDVPSH-UHFFFAOYSA-N","CID":"20083","CAS":"123-96-6","InChI":"InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3","SMILES":"C(CCCCC)C(C)O","Code":"OC2L","Formula":"C8H18O","MW":130.23,"BP":174,"MP":38,"HLC":0.00012,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":155.57,"VP.25":0.24}
{"Class":"alcohol","Name":"2-pentanol","InChIKey":"JYVLIDXNZAXMDK-UHFFFAOYSA-N","CID":"22386","CAS":"6032-29-7","InChI":"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3","SMILES":"C(C)CC(C)O","Code":"PE2L","Formula":"C5H12O","MW":88.15,"BP":118,"MP":-73,"HLC":0.00001,"EG":-313.8,"EC":-365.2,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":101.85,"VP.25":6.11}
{"Class":"alcohol","Name":"3-methyl-butanol","InChIKey":"PHTQWCKDNZKARW-UHFFFAOYSA-N","CID":"31260","CAS":"123-51-3","InChI":"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3","SMILES":"C(C(C)C)CO","Code":"MBUL","Formula":"C5H12O","MW":88.15,"BP":130,"MP":-117,"HLC":0.00001,"EG":-301.3,"EC":-355.9,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":101.68,"VP.25":2.37}
{"Class":"alcohol","Name":"3-methyl-2-buten-1-ol","InChIKey":"ASUAYTHWZCLXAN-UHFFFAOYSA-N","CID":"11173","CAS":"556-82-1","InChI":"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3","SMILES":"C(C=C(C)C)O","Code":"","Formula":"C5H10O","MW":86.13,"BP":140,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":110.67}
{"Class":"alcohol","Name":"1-penten-3-ol","InChIKey":"VHVMXWZXFBOANQ-UHFFFAOYSA-N","CID":"12020","CAS":"616-25-1","InChI":"InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3","SMILES":"C(C(C=C)O)C","Code":"","Formula":"C5H10O","MW":86.13,"BP":114,"HLC":9.88e-06,"HBD":1,"HBA":1,"RotB":2,"TPSA":20.2,"Volume":104.12,"VP.25":9.68}
{"Class":"alcohol","Name":"1-octen-3-ol","InChIKey":"VSMOENVRRABVKN-UHFFFAOYSA-N","CID":"18827","CAS":"3391-86-4","InChI":"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3","SMILES":"C(C(C=C)O)CCCC","Code":"O13L","Formula":"C8H16O","MW":128.21,"BP":174,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":157.78}
{"Class":"alcohol","Name":"E2-hexenol","InChIKey":"ZCHHRLHTBGRGOT-SNAWJCMRSA-N","CID":"5318042","CAS":"928-95-0","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+","SMILES":"C(O)\\C=C\\CCC","Code":"H21L","Formula":"C6H12O","MW":100.16,"BP":158,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":127.36}
{"Class":"alcohol","Name":"Z2-hexenol","InChIKey":"ZCHHRLHTBGRGOT-PLNGDYQASA-N","CID":"5324489","CAS":"928-94-9","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-","SMILES":"C(O)\\C=C/CCC","Code":"","Formula":"C6H12O","MW":100.16,"BP":166,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":127.36}
{"Class":"alcohol","Name":"E3-hexenol","InChIKey":"UFLHIIWVXFIJGU-ONEGZZNKSA-N","CID":"5284503","CAS":"928-97-2","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+","SMILES":"C(\\C=C\\CC)CO","Code":"","Formula":"C6H12O","MW":100.16,"BP":155,"MP":-60,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":128.54}
{"Class":"alcohol","Name":"Z3-hexenol","InChIKey":"UFLHIIWVXFIJGU-ARJAWSKDSA-N","CID":"5281167","CAS":"928-96-1","InChI":"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-","SMILES":"C(\\C=C/CC)CO","Code":"Z3HL","Formula":"C6H12O","MW":100.16,"BP":156,"MP":-61,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":128.54}
{"Class":"alcohol","Name":"glycerol","InChIKey":"PEDCQBHIVMGVHV-UHFFFAOYSA-N","CID":"753","CAS":"56-81-5","InChI":"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2","SMILES":"C(C(CO)O)O","Code":"","Formula":"C3H8O3","MW":92.09,"BP":290,"MP":20,"HLC":1.73e-08,"EG":-577.9,"EC":-669.6,"HBD":3,"HBA":3,"RotB":2,"TPSA":60.7,"Volume":81.67,"VP.25":0}
{"Class":"alcohol","Name":"2,3-butanediol","InChIKey":"OWBTYPJTUOEWEK-UHFFFAOYSA-N","CID":"262","CAS":"513-85-9","InChI":"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+","SMILES":"[C@H](O)([C@@H](O)C)C","Code":"BDOL","Formula":"C4H10O2","MW":90.12,"BP":183,"MP":25,"HLC":2.88e-08,"EC":-544.8,"HBD":2,"HBA":2,"RotB":1,"TPSA":40.5,"Volume":88.67,"VP.25":0.24,"pKa.25":14.9}
{"Class":"alcohol","Name":"cyclohexanol","InChIKey":"HPXRVTGHNJAIIH-UHFFFAOYSA-N","CID":"7966","CAS":"108-93-0","InChI":"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2","SMILES":"C1C(CCCC1)O","Code":"CYHL","Formula":"C6H12O","MW":100.16,"BP":160,"MP":20,"HLC":4.4e-06,"EG":-286.8,"EC":-352,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":114.65,"VP.25":0.8}
{"Class":"alcohol","Name":"decanol","InChIKey":"MWKFXSUHUHTGQN-UHFFFAOYSA-N","CID":"8174","CAS":"112-30-1","InChI":"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3","SMILES":"C(CCCCCO)CCCC","Code":"DECL","Formula":"C10H22O","MW":158.28,"BP":231,"MP":5,"HLC":0.00003,"EG":-395.2,"EC":-478.1,"HBD":1,"HBA":1,"RotB":8,"TPSA":20.2,"Volume":193.9,"VP.25":0.01}
{"Class":"alcohol","Name":"4-methylcyclohexanol","InChIKey":"MQWCXKGKQLNYQG-UHFFFAOYSA-N","CID":"11524","CAS":"589-91-3","InChI":"InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3","SMILES":"CC1CCC(O)CC1","Code":"MCHL","Formula":"C7H14O","MW":114.19,"BP":170,"MP":-41,"HLC":6.5e-06,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2,"Volume":128.48,"VP.25":0.29}
{"Class":"alcohol","Name":"1-heptanol","InChIKey":"BBMCTIGTTCKYKF-UHFFFAOYSA-N","CID":"8129","CAS":"111-70-6","InChI":"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3","SMILES":"C(CCCC)CCO","Code":"HEPL","Formula":"C7H16O","MW":116.2,"BP":176,"MP":-36,"HLC":0.00002,"EG":-339.7,"EC":-403.4,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":140.18,"VP.25":0.22}
{"Class":"alcohol","Name":"3-octanol","InChIKey":"NMRPBPVERJPACX-UHFFFAOYSA-N","CID":"11527","CAS":"589-98-0","InChI":"InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3","SMILES":"C(C)CCCC(CC)O","Code":"OC3L","Formula":"C8H18O","MW":130.23,"BP":174,"MP":-45,"HLC":0.00003,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":155.4,"VP.25":0.26}
{"Class":"alcohol","Name":"1-nonanol","InChIKey":"ZWRUINPWMLAQRD-UHFFFAOYSA-N","CID":"8914","CAS":"143-08-8","InChI":"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3","SMILES":"C(CCCCC)CCCO","Code":"NONL","Formula":"C9H20O","MW":144.25,"BP":215,"MP":-8,"HLC":0.00003,"EG":-375.6,"EC":-453.6,"HBD":1,"HBA":1,"RotB":7,"TPSA":20.2,"Volume":175.99,"VP.25":0.02}
{"Class":"alcohol","Name":"4-octanol","InChIKey":"WOFPPJOZXUTRAU-UHFFFAOYSA-N","CID":"11515","CAS":"589-62-8","InChI":"InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3","SMILES":"C(C(CCC)O)CCC","Code":"OC4L","Formula":"C8H18O","MW":130.23,"BP":174,"HLC":0.00003,"HBD":1,"HBA":1,"RotB":5,"TPSA":20.2,"Volume":155.35,"VP.25":0.31}
{"Class":"alcohol","Name":"2-heptanol","InChIKey":"CETWDUZRCINIHU-UHFFFAOYSA-N","CID":"10976","CAS":"543-49-7","InChI":"InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3","SMILES":"C(CCCC)C(C)O","Code":"HP2L","Formula":"C7H16O","MW":116.2,"BP":160,"HLC":0.00006,"EC":-416.9,"HBD":1,"HBA":1,"RotB":4,"TPSA":20.2,"Volume":137.66,"VP.25":1.23}
{"Class":"alcohol","Name":"2-hexanol","InChIKey":"QNVRIHYSUZMSGM-UHFFFAOYSA-N","CID":"12297","CAS":"626-93-7","InChI":"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3","SMILES":"C(C)CCC(C)O","Code":"HX2L","Formula":"C6H14O","MW":102.17,"BP":136,"MP":-23,"HLC":0.00002,"EC":-392,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":119.76,"VP.25":2.49}
{"Class":"alcohol","Name":"3-hexanol","InChIKey":"ZOCHHNOQQHDWHG-UHFFFAOYSA-N","CID":"12178","CAS":"623-37-0","InChI":"InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3","SMILES":"C(C(CC)O)CC","Code":"H3XL","Formula":"C6H14O","MW":102.17,"BP":134,"HLC":0.00004,"EC":-390.3,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":119.59,"VP.25":4.81}
{"Class":"alcohol","Name":"1-hexen-3-ol","InChIKey":"BVOSSZSHBZQJOI-UHFFFAOYSA-N","CID":"20928","CAS":"4798-44-1","InChI":"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3","SMILES":"C(C(C=C)O)CC","Code":"HX3L","Formula":"C6H12O","MW":100.16,"BP":134,"HLC":0.00001,"HBD":1,"HBA":1,"RotB":3,"TPSA":20.2,"Volume":121.97,"VP.25":2.79}
{"Class":"alcohol","Name":"isobutyl alcohol","InChIKey":"ZXEKIIBDNHEJCQ-UHFFFAOYSA-N","CID":"6560","CAS":"78-83-1","InChI":"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3","SMILES":"C(C(C)C)O","Code":"MPRL","Formula":"C4H10O","MW":74.12,"BP":108,"MP":-108,"HLC":9.78e-06,"EG":-283.8,"EC":-334.6,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2,"Volume":83.72,"VP.25":10.5}
{"Class":"ester","Name":"methyl acetate","InChIKey":"KXKVLQRXCPHEJC-UHFFFAOYSA-N","CID":"6584","CAS":"79-20-9","InChI":"InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3","SMILES":"CC(OC)=O","Code":"","Formula":"C3H6O2","MW":74.08,"BP":57,"MP":-98,"HLC":0.00012,"EG":-410,"EC":-445.89,"HBD":0,"HBA":2,"RotB":1,"TPSA":26.3,"Volume":79.2,"VP.25":216}
{"Class":"ester","Name":"ethyl acetate","InChIKey":"XEKOWRVHYACXOJ-UHFFFAOYSA-N","CID":"8857","CAS":"141-78-6","InChI":"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3","SMILES":"C(OC(C)=O)C","Code":"EACE","Formula":"C4H8O2","MW":88.11,"BP":76.5,"MP":-84,"HLC":0.00013,"EG":-445.43,"EC":-480.57,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":96.21,"VP.25":93.2}
{"Class":"ester","Name":"propyl acetate","InChIKey":"YKYONYBAUNKHLG-UHFFFAOYSA-N","CID":"7997","CAS":"109-60-4","InChI":"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3","SMILES":"C(OC(C)=O)CC","Code":"PRAE","Formula":"C5H10O2","MW":102.13,"BP":102,"MP":-95,"HLC":0.00022,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":114.61,"VP.25":35.9}
{"Class":"ester","Name":"butyl acetate","InChIKey":"DKPFZGUDAPQIHT-UHFFFAOYSA-N","CID":"31272","CAS":"123-86-4","InChI":"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3","SMILES":"C(C)CCOC(C)=O","Code":"BACE","Formula":"C6H12O2","MW":116.16,"BP":124,"MP":-78,"HLC":0.00028,"EC":-609.6,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":132.52,"VP.25":11.5}
{"Class":"ester","Name":"pentyl acetate","InChIKey":"PGMYKACGEOXYJE-UHFFFAOYSA-N","CID":"12348","CAS":"628-63-7","InChI":"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3","SMILES":"C(OC(C)=O)CCCC","Code":"PACE","Formula":"C7H14O2","MW":130.18,"BP":142,"MP":-100,"HLC":0.00039,"EC":-383.25,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":150.43,"VP.25":3.5}
{"Class":"ester","Name":"hexyl acetate","InChIKey":"AOGQPLXWSUTHQB-UHFFFAOYSA-N","CID":"8908","CAS":"142-92-7","InChI":"InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3","SMILES":"C(C)CCCCOC(C)=O","Code":"HXAE","Formula":"C8H16O2","MW":144.21,"BP":168,"MP":-80,"HLC":0.00053,"HBD":0,"HBA":2,"RotB":6,"TPSA":26.3,"Volume":168.33,"VP.25":1.32}
{"Class":"ester","Name":"isobutyl acetate","InChIKey":"GJRQTCIYDGXPES-UHFFFAOYSA-N","CID":"8038","CAS":"110-19-0","InChI":"InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3","SMILES":"C(OC(C)=O)C(C)C","Code":"IBAE","Formula":"C6H12O2","MW":116.16,"BP":115,"MP":-99,"HLC":0.00045,"EC":-541.8,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":129.46,"VP.25":17.8}
{"Class":"ester","Name":"isopentyl acetate","InChIKey":"MLFHJEHSLIIPHL-UHFFFAOYSA-N","CID":"31276","CAS":"123-92-2","InChI":"InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3","SMILES":"C(C(C)C)COC(=O)C","Code":"ISOE","Formula":"C7H14O2","MW":130.18,"BP":142.5,"MP":-78,"HLC":0.00059,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":147.74,"VP.25":5.6}
{"Class":"ester","Name":"E2-hexenyl acetate","InChIKey":"HRHOWZHRCRZVCU-WAYWQWQTSA-N","CID":"2733294","CAS":"2497-18-9","InChI":"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5-","SMILES":"C(OC(=O)C)\\C=C/CCC","Code":"EHAE","Formula":"C8H14O2","MW":142.2,"BP":156,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":175.02}
{"Class":"ester","Name":"methyl butyrate","InChIKey":"UUIQMZJEGPQKFD-UHFFFAOYSA-N","CID":"12180","CAS":"623-42-7","InChI":"InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3","SMILES":"C(C(OC)=O)CC","Code":"MEBE","Formula":"C5H10O2","MW":102.13,"BP":102,"MP":-85.8,"HLC":0.0002,"EC":-497.1,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":114.05,"VP.25":32.3}
{"Class":"ester","Name":"ethyl butyrate","InChIKey":"OBNCKNCVKJNDBV-UHFFFAOYSA-N","CID":"7762","CAS":"105-54-4","InChI":"InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3","SMILES":"C(C)CC(OCC)=O","Code":"ETBE","Formula":"C6H12O2","MW":116.16,"BP":120,"MP":-93,"HLC":0.0004,"EG":-485,"EC":-528.4,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":131.06,"VP.25":12.8}
{"Class":"ester","Name":"hexyl butyrate","InChIKey":"XAPCMTMQBXLDBB-UHFFFAOYSA-N","CID":"17525","CAS":"2639-63-6","InChI":"InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3","SMILES":"C(C)CCCCOC(=O)CCC","Code":"HXBE","Formula":"C10H20O2","MW":172.26,"BP":205,"MP":-78,"HBD":0,"HBA":2,"RotB":8,"TPSA":26.3,"Volume":203.18}
{"Class":"ester","Name":"ethyl 3-hydroxybutyrate","InChIKey":"OMSUIQOIVADKIM-UHFFFAOYSA-N","CID":"62572","CAS":"5405-41-4","InChI":"InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3","SMILES":"C(C(OCC)=O)C(C)O","Code":"EHBE","Formula":"C6H12O3","MW":132.16,"BP":170,"HBD":1,"HBA":3,"RotB":4,"TPSA":46.5,"Volume":135.59}
{"Class":"ester","Name":"ethyl propionate","InChIKey":"FKRCODPIKNYEAC-UHFFFAOYSA-N","CID":"7749","CAS":"105-37-3","InChI":"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3","SMILES":"C(C)C(OCC)=O","Code":"ETPE","Formula":"C5H10O2","MW":102.13,"BP":99,"MP":-73,"HLC":0.00025,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":113.59,"VP.25":35.9}
{"Class":"ester","Name":"ethyl methanoate","InChIKey":"WBJINCZRORDGAQ-UHFFFAOYSA-N","CID":"8025","CAS":"109-94-4","InChI":"InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3","SMILES":"C(OC=O)C","Code":"","Formula":"C3H6O2","MW":74.08,"BP":52,"MP":-80,"HLC":0.00038,"EG":-398,"EC":-394.2,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":75.04,"VP.25":245}
{"Class":"ester","Name":"methyl hexanoate","InChIKey":"NUKZAGXMHTUAFE-UHFFFAOYSA-N","CID":"7824","CAS":"106-70-7","InChI":"InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3","SMILES":"C(C)CCCC(OC)=O","Code":"ME6E","Formula":"C7H14O2","MW":130.18,"BP":151,"MP":-71,"HLC":0.00037,"EG":-494,"EC":-540.2,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":149.87,"VP.25":3.72}
{"Class":"ester","Name":"ethyl hexanoate","InChIKey":"SHZIWNPUGXLXDT-UHFFFAOYSA-N","CID":"31265","CAS":"123-66-0","InChI":"InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3","SMILES":"C(C)CCCC(OCC)=O","Code":"ETHE","Formula":"C8H16O2","MW":144.21,"BP":168,"MP":-67,"HLC":0.00072,"HBD":0,"HBA":2,"RotB":6,"TPSA":26.3,"Volume":166.87,"VP.25":1.56}
{"Class":"ester","Name":"hexyl hexanoate","InChIKey":"NCDCLPBOMHPFCV-UHFFFAOYSA-N","CID":"22873","CAS":"6378-65-0","InChI":"InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3","SMILES":"C(C)CCCCOC(=O)CCCCC","Code":"","Formula":"C12H24O2","MW":200.32,"BP":245,"MP":-55,"HBD":0,"HBA":2,"RotB":10,"TPSA":26.3,"Volume":238.99}
{"Class":"ester","Name":"methyl octanoate","InChIKey":"JGHZJRVDZXSNKQ-UHFFFAOYSA-N","CID":"8091","CAS":"111-11-5","InChI":"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3","SMILES":"C(C(OC)=O)CCCCCC","Code":"","Formula":"C9H18O2","MW":158.24,"BP":194,"MP":-40,"HLC":0.00078,"EC":-620.5,"HBD":0,"HBA":2,"RotB":7,"TPSA":26.3,"Volume":185.68}
{"Class":"ester","Name":"ethyl octanoate","InChIKey":"YYZUSRORWSJGET-UHFFFAOYSA-N","CID":"7799","CAS":"106-32-1","InChI":"InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3","SMILES":"C(C)OC(=O)CCCCCCC","Code":"","Formula":"C10H20O2","MW":172.26,"BP":206,"MP":-48,"HLC":0.00127,"EG":-570,"EC":-629.5,"HBD":0,"HBA":2,"RotB":8,"TPSA":26.3,"Volume":202.69,"VP.25":0.21}
{"Class":"ester","Name":"ethyl decanoate","InChIKey":"RGXWDWUGBIJHDO-UHFFFAOYSA-N","CID":"8048","CAS":"110-38-3","InChI":"InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3","SMILES":"C(CCCCCCCC)C(OCC)=O","Code":"","Formula":"C12H24O2","MW":200.32,"BP":224,"MP":-20,"HLC":0.00225,"EG":-612,"EC":-679.6,"HBD":0,"HBA":2,"RotB":10,"TPSA":26.3,"Volume":238.5,"VP.25":0.03}
{"Class":"ester","Name":"ethyl trans-2-butenoate","InChIKey":"ZFDIRQKJPRINOQ-HWKANZROSA-N","CID":"429065","CAS":"623-70-1","InChI":"InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+","SMILES":"C(OC(\\C=C\\C)=O)C","Code":"","Formula":"C6H10O2","MW":114.14,"BP":142,"EG":-376,"EC":-420,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":136.04}
{"Class":"ester","Name":"ethyl lactate","InChIKey":"LZCLXQDLBQLTDK-UHFFFAOYSA-N","CID":"92831","CAS":"97-64-3","InChI":"InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3","SMILES":"C(OC(C(C)O)=O)C","Code":"","Formula":"C5H10O3","MW":118.13,"BP":152,"MP":-26,"HLC":5.83e-07,"HBD":1,"HBA":3,"RotB":3,"TPSA":46.5,"Volume":118.56,"VP.25":3.75}
{"Class":"ester","Name":"diethyl succinate","InChIKey":"DKMROQRQHGEIOW-UHFFFAOYSA-N","CID":"31249","CAS":"123-25-1","InChI":"InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3","SMILES":"C(CC(OCC)=O)C(OCC)=O","Code":"","Formula":"C8H14O4","MW":174.19,"BP":218,"MP":-20,"HLC":5.27e-07,"HBD":0,"HBA":4,"RotB":7,"TPSA":52.6,"Volume":183.64,"VP.25":0.04}
{"Class":"ester","Name":"octyl acetate","InChIKey":"YLYBTZIQSIBWLI-UHFFFAOYSA-N","CID":"8164","CAS":"112-14-1","InChI":"InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3","SMILES":"C(CCCCCC)COC(C)=O","Code":"OCAE","Formula":"C10H20O2","MW":172.26,"BP":211,"MP":-38.5,"HBD":0,"HBA":2,"RotB":8,"TPSA":26.3,"Volume":204.15}
{"Class":"ester","Name":"decyl acetate","InChIKey":"NUPSHWCALHZGOV-UHFFFAOYSA-N","CID":"8167","CAS":"112-17-4","InChI":"InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3","SMILES":"C(OC(C)=O)CCCCCCCCC","Code":"DEAE","Formula":"C12H24O2","MW":200324,"BP":244,"MP":-15,"HLC":0.00225,"HBD":0,"HBA":2,"RotB":10,"TPSA":26.3,"Volume":239.96,"VP.25":0}
{"Class":"ester","Name":"methyl propionate","InChIKey":"RJUFJBKOKNCXHH-UHFFFAOYSA-N","CID":"11124","CAS":"554-12-1","InChI":"InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3","SMILES":"C(C)C(OC)=O","Code":"ME3E","Formula":"C4H8O2","MW":88.11,"BP":79,"MP":-88,"HLC":0.00017,"EC":-471.1,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":96.59,"VP.25":84}
{"Class":"ester","Name":"propyl butanoate","InChIKey":"HUAZGNHGCJGYNP-UHFFFAOYSA-N","CID":"7770","CAS":"105-66-8","InChI":"InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3","SMILES":"C(C(OCCC)=O)CC","Code":"PRBE","Formula":"C7H14O2","MW":130.18,"BP":142,"MP":-95.2,"HLC":0.00064,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":149.46,"VP.25":5.95}
{"Class":"ester","Name":"butyl hexanoate","InChIKey":"RPRPDTXKGSIXMD-UHFFFAOYSA-N","CID":"12294","CAS":"626-82-4","InChI":"InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3","SMILES":"C(C)CCOC(=O)CCCCC","Code":"BU6E","Formula":"C10H20O2","MW":172.26,"BP":208,"MP":-64.3,"HLC":0.00127,"HBD":0,"HBA":2,"RotB":8,"TPSA":26.3,"Volume":203.18,"VP.25":0.21}
{"Class":"N ring","Name":"indole","InChIKey":"SIKJAQJRHWYJAI-UHFFFAOYSA-N","CID":"798","CAS":"120-72-9","InChI":"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H","SMILES":"C1=C[NH]C2=C1C=CC=C2","Code":"","Formula":"C8H7N","MW":117.15,"BP":253,"MP":51,"HLC":5.28e-07,"HBD":1,"HBA":1,"RotB":0,"TPSA":15.8,"Volume":112.41,"VP.25":0.01}
{"Class":"ester","Name":"Z11-hexdecenyl acetate","InChIKey":"BTKXLQSCEOHKTF-SREVYHEPSA-N","CID":"5364711","CAS":"34010-21-4","InChI":"InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-","SMILES":"C(CCCCCCCCC\\C=C/CCCC)OC(C)=O","Code":"","Formula":"C18H34O2","MW":282.46,"HBD":0,"HBA":2,"RotB":15,"TPSA":26.3,"Volume":354.25}
{"Class":"ester","Name":"2-methyl butyl acetate","InChIKey":"XHIUFYZDQBSEMF-UHFFFAOYSA-N","CID":"12209","CAS":"624-41-9","InChI":"InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3","SMILES":"C(C(CC)C)OC(C)=O","Code":"MBAE","Formula":"C7H14O2","MW":130.18,"BP":140,"MP":-70.8,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":147.17}
{"Class":"ester","Name":"propyl propionate","InChIKey":"MCSINKKTEDDPNK-UHFFFAOYSA-N","CID":"7803","CAS":"106-36-5","InChI":"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3","SMILES":"C(C)COC(CC)=O","Code":"PR3E","Formula":"C6H12O2","MW":116.16,"BP":122,"MP":-76,"HLC":0.0004,"EC":-530.9,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":132,"VP.25":13.9}
{"Class":"ester","Name":"sec-amyl acetate","InChIKey":"GQKZRWSUJHVIPE-UHFFFAOYSA-N","CID":"12278","CAS":"626-38-0","InChI":"InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3","SMILES":"C(C(OC(C)=O)C)CC","Code":"","Formula":"C7H14O2","MW":130.18,"BP":130.5,"MP":-100,"HLC":0.00079,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":147.87,"VP.25":9.78}
{"Class":"ester","Name":"ethyl (R)-(-)-3-hydroxybutanoate","InChIKey":"OMSUIQOIVADKIM-RXMQYKEDSA-N","CID":"440030","CAS":"24915-95-5","InChI":"InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1","SMILES":"[C@H](O)(CC(OCC)=O)C","Code":"ERHE","Formula":"C6H12O3","MW":132.16,"HBD":1,"HBA":3,"RotB":4,"TPSA":46.5}
{"Class":"ester","Name":"ethyl (S)-(+)-3-hydroxybutanoate","InChIKey":"OMSUIQOIVADKIM-YFKPBYRVSA-N","CID":"6950306","CAS":"56816-01-4","InChI":"InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1","SMILES":"[C@@H](O)(CC(OCC)=O)C","Code":"ESHE","Formula":"C6H12O3","MW":132.16,"BP":180,"HBD":1,"HBA":3,"RotB":4,"TPSA":46.5}
{"Class":"ester","Name":"ethyl 2-methylbutanoate","InChIKey":"HCRBXQFHJMCTLF-UHFFFAOYSA-N","CID":"24020","CAS":"7452-79-1","InChI":"InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3","SMILES":"C(C(C(OCC)=O)C)C","Code":"EMBE","Formula":"C7H14O2","MW":130.18,"BP":133,"EG":-516.1,"EC":-560.4,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":145.52}
{"Class":"ester","Name":"butyl butanoate","InChIKey":"XUPYJHCZDLZNFP-UHFFFAOYSA-N","CID":"7983","CAS":"109-21-7","InChI":"InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3","SMILES":"C(C)CC(OCCCC)=O","Code":"BUBE","Formula":"C8H16O2","MW":144.21,"BP":164,"MP":-91.5,"HLC":0.00069,"EC":-590.4,"HBD":0,"HBA":2,"RotB":6,"TPSA":26.3,"Volume":167.37,"VP.25":1.81}
{"Class":"ester","Name":"ethyl pentanoate","InChIKey":"ICMAFTSLXCXHRK-UHFFFAOYSA-N","CID":"10882","CAS":"539-82-2","InChI":"InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3","SMILES":"C(C(OCC)=O)CCC","Code":"ET5E","Formula":"C7H14O2","MW":130.18,"BP":144,"MP":-91.2,"HLC":0.00037,"EG":-507,"EC":-554.1,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":148.97,"VP.25":4.8}
{"Class":"ester","Name":"methyl 3-hydroxy hexanoate","InChIKey":"ACCRBMDJCPPJDX-UHFFFAOYSA-N","CID":"519845","CAS":"21188-58-9","InChI":"InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3","SMILES":"C(C(CCC)O)C(OC)=O","Code":"M3HE","Formula":"C7H14O3","MW":146.18,"HBD":1,"HBA":3,"RotB":5,"TPSA":46.5,"Volume":154.17}
{"Class":"ester","Name":"ethyl 3-hydroxyhexanoate","InChIKey":"LYRIITRHDCNUHV-UHFFFAOYSA-N","CID":"61293","CAS":"2305-25-1","InChI":"InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3","SMILES":"C(C(CCC)O)C(OCC)=O","Code":"E3HE","Formula":"C8H16O3","MW":160.21,"HBD":1,"HBA":3,"RotB":6,"TPSA":46.5,"Volume":171.18}
{"Class":"ester","Name":"propyl hexanoate","InChIKey":"HTUIWRWYYVBCFT-UHFFFAOYSA-N","CID":"12293","CAS":"626-77-7","InChI":"InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3","SMILES":"C(C)CCCC(OCCC)=O","Code":"PR6E","Formula":"C9H18O2","MW":158.24,"BP":187,"MP":-69,"HLC":0.00096,"HBD":0,"HBA":2,"RotB":7,"TPSA":26.3,"Volume":185.28,"VP.25":2}
{"Class":"ester","Name":"isoamyl tiglate","InChIKey":"ZARFDQHJMNVNLE-WEVVVXLNSA-N","CID":"5463682","CAS":"41519-18-0","InChI":"InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5+","SMILES":"C(OC(C(=C/C)/C)=O)CC(C)C","Code":"IATE","Formula":"C10H18O2","MW":170.25,"BP":204,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3}
{"Class":"ester","Name":"isopropyl butyrate","InChIKey":"FFOPEPMHKILNIT-UHFFFAOYSA-N","CID":"61184","CAS":"638-11-9","InChI":"InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3","SMILES":"C(C(OC(C)C)=O)CC","Code":"IPBE","Formula":"C7H14O2","MW":130.18,"BP":130,"EC":-571.1,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":146.38}
{"Class":"ester","Name":"methyl tiglate","InChIKey":"YYJWBYNQJLBIGS-PLNGDYQASA-N","CID":"5323652","CAS":"6622-76-0","InChI":"InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-","SMILES":"C\\C(C(OC)=O)=C\\C","Code":"MTIE","Formula":"C6H10O2","MW":114.14,"BP":139,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":141.22}
{"Class":"ester","Name":"ethyl 2-methyl-2e-butenoate","InChIKey":"OAPHLAAOJMTMLY-GQCTYLIASA-N","CID":"5281163","CAS":"5837-78-5","InChI":"InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+","SMILES":"C(OC(C(=C/C)/C)=O)C","Code":"EM2E","Formula":"C7H12O2","MW":128.17,"BP":154,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":158.23}
{"Class":"ester","Name":"isopropyl tiglate","InChIKey":"VUPBIVVRPJDWNW-FNORWQNLSA-N","CID":"5367745","CAS":"1733-25-1","InChI":"InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3","SMILES":"CC(OC(=O)C=C(C)C)C","Code":"IPTE","Formula":"C8H14O2","MW":142.2,"HBD":0,"HBA":2,"RotB":3,"TPSA":26.3,"Volume":173.55}
{"Class":"ester","Name":"ethyl isovalerate","InChIKey":"PPXUHEORWJQRHJ-UHFFFAOYSA-N","CID":"7945","CAS":"108-64-5","InChI":"InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3","SMILES":"C(C(OCC)=O)C(C)C","Code":"EIVE","Formula":"C7H14O2","MW":130.18,"BP":131,"MP":-99,"HLC":0.00071,"EG":-527.2,"EC":-571.3,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3,"Volume":145.35,"VP.25":8.3}
{"Class":"ester","Name":"heptyl acetate","InChIKey":"ZCZSIDMEHXZRLG-UHFFFAOYSA-N","CID":"8159","CAS":"112-06-1","InChI":"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3","SMILES":"C(CCCCC)COC(C)=O","Code":"HPAE","Formula":"C9H18O2","MW":158243,"BP":193,"MP":-50.2,"HBD":0,"HBA":2,"RotB":7,"TPSA":26.3,"Volume":186.24}
{"Class":"ester","Name":"Z3-hexenyl acetate","InChIKey":"NPFVOOAXDOBMCE-PLNGDYQASA-N","CID":"5363388","CAS":"3681-71-8","InChI":"InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-","SMILES":"C(OC(=O)C)C\\C=C/CC","Code":"ZHAE","Formula":"C8H14O2","MW":142.2,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":174.6}
{"Class":"ester","Name":"hexyl methanoate","InChIKey":"OUGPMNMLWKSBRI-UHFFFAOYSA-N","CID":"61177","CAS":"629-33-4","InChI":"InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3","SMILES":"C(CCOC=O)CCC","Code":"HXME","Formula":"C7H14O2","MW":130.18,"BP":155,"MP":-63,"HBD":0,"HBA":2,"RotB":6,"TPSA":26.3,"Volume":147.16}
{"Class":"ester","Name":"nonyl acetate","InChIKey":"GJQIMXVRFNLMTB-UHFFFAOYSA-N","CID":"8918","CAS":"143-13-5","InChI":"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3","SMILES":"C(CCCOC(C)=O)CCCCC","Code":"NOAE","Formula":"C11H22O2","MW":186.29,"BP":212,"MP":-26,"HBD":0,"HBA":2,"RotB":9,"TPSA":26.3,"Volume":222.05}
{"Class":"ester","Name":"butyl propanoate","InChIKey":"BTMVHUNTONAYDX-UHFFFAOYSA-N","CID":"11529","CAS":"590-01-2","InChI":"InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3","SMILES":"C(C(OCCCC)=O)C","Code":"BUPE","Formula":"C7H14O2","MW":130.18,"BP":146.8,"MP":-89,"HLC":0.0005,"HBD":0,"HBA":2,"RotB":5,"TPSA":26.3,"Volume":149.9,"VP.25":4.42}
{"Class":"O ring","Name":"acetyl furan","InChIKey":"IEMMBWWQXVXBEU-UHFFFAOYSA-N","CID":"14505","CAS":"1192-62-7","InChI":"InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3","SMILES":"C1=C(OC=C1)C(C)=O","Code":"ACFL","Formula":"C6H6O2","MW":110.11,"BP":173,"MP":26,"HBD":0,"HBA":2,"RotB":1,"TPSA":30.2,"Volume":107.73}
{"Class":"O ring","Name":"beta-butyrolactone","InChIKey":"GSCLMSFRWBPUSK-UHFFFAOYSA-N","CID":"18303","CAS":"3068-88-0","InChI":"InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3","SMILES":"CC1CC(O1)=O","Code":"BBTL","Formula":"C4H6O2","MW":86.09,"BP":163,"MP":-43.5,"HLC":0.0001,"HBD":0,"HBA":2,"RotB":0,"TPSA":26.3,"Volume":95.35,"VP.25":1.65}
{"Class":"O ring","Name":"gamma-valerolactone","InChIKey":"GAEKPEKOJKCEMS-UHFFFAOYSA-N","CID":"7921","CAS":"108-29-2","InChI":"InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3","SMILES":"CC1OC(CC1)=O","Code":"GVAL","Formula":"C5H8O2","MW":100.12,"BP":207,"MP":-31,"EG":-406.5,"EC":-461.3,"HBD":0,"HBA":2,"RotB":0,"TPSA":26.3,"Volume":104.93}
{"Class":"O ring","Name":"gamma-pentyl-gamma-butyrolactone","InChIKey":"OALYTRUKMRCXNH-QMMMGPOBSA-N","CID":"441574","CAS":"63357-97-1","InChI":"InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1","SMILES":"[C@H]1(OC(CC1)=O)CCCCC","Code":"PEBL","Formula":"C9H16O2","MW":156.22,"HBD":0,"HBA":2,"RotB":4,"TPSA":26.3}
{"Class":"O ring","Name":"gamma-propyl-gamma-butyrolactone","InChIKey":"VLSVVMPLPMNWBH-UHFFFAOYSA-N","CID":"7742","CAS":"105-21-5","InChI":"InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3","SMILES":"C(CC1OC(CC1)=O)C","Code":"PRBL","Formula":"C7H12O2","MW":128.17,"HBD":0,"HBA":2,"RotB":2,"TPSA":26.3,"Volume":141.81}
{"Class":"other","Name":"oil","InChIKey":"solvent","CID":"solvent","CAS":"solvent","InChI":"solvent","SMILES":"solvent","Code":"MOL","Formula":""}
{"Class":"other","Name":"heptane","InChIKey":"IMNFDUFMRHMDMM-UHFFFAOYSA-N","CID":"8900","CAS":"142-82-5","InChI":"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3","SMILES":"C(C)CCCCC","Code":"HEPK","Formula":"C7H16","MW":100.2034}
{"Class":"other","Name":"octane","InChIKey":"TVMXDCGIABBOFY-UHFFFAOYSA-N","CID":"356","CAS":"111-65-9","InChI":"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3","SMILES":"C(CCCC)CCC","Code":"OCTK","Formula":"C8H18","MW":114.23,"BP":125,"MP":-57,"HLC":3.21,"EG":-208.4,"EC":-250.3,"HBD":0,"HBA":0,"RotB":5,"TPSA":0,"Volume":150.11,"VP.25":14.1}
{"Class":"other","Name":"nonane","InChIKey":"BKIMMITUMNQMOS-UHFFFAOYSA-N","CID":"8141","CAS":"111-84-2","InChI":"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3","SMILES":"C(C)CCCCCCC","Code":"NONK","Formula":"C9H20","MW":128.26,"BP":151,"MP":-53,"HLC":3.4,"EC":-274.7,"HBD":0,"HBA":0,"RotB":6,"TPSA":0,"Volume":168.01,"VP.25":4.45}
{"Class":"other","Name":"carbon dioxide","InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","CID":"280","CAS":"124-38-9","InChI":"InChI=1S/CO2/c2-1-3","SMILES":"O=C=O","Code":"","Formula":"CO2","MW":44.01,"MP":-78.5,"EG":-393.51,"HBD":0,"HBA":2,"RotB":0,"TPSA":34.1}
{"Class":"N ring","Name":"2-isobutyl-3-methoxypyrazine","InChIKey":"UXFSPRAGHGMRSQ-UHFFFAOYSA-N","CID":"32594","CAS":"24683-00-9","InChI":"InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3","SMILES":"C1=NC(=C(OC)N=C1)CC(C)C","Code":"","Formula":"C9H14N2O","MW":166.22,"BP":214,"HLC":0.00005,"HBD":0,"HBA":3,"RotB":3,"TPSA":35,"Volume":166.86,"VP.25":0.04}
{"Class":"N ring","Name":"pyrrolidine","InChIKey":"RWRDLPDLKQPQOW-UHFFFAOYSA-N","CID":"31268","CAS":"123-75-1","InChI":"InChI=1S/C4H9N.ClH/c1-2-4-5-3-1;/h5H,1-4H2;1H","SMILES":"[H+].C1NCCC1.[Cl-]","Code":"","Formula":"C4H9N","MW":71.12,"BP":87,"MP":-57.8,"HLC":2.39e-06,"EG":-3.4,"EC":-41,"HBD":1,"HBA":1,"RotB":0,"TPSA":12,"Volume":85.28,"VP.25":62.7,"pKa.25":11.31}
{"Class":"other","Name":"11-cis vaccenyl acetate","InChIKey":"QSZKEDWVAOAFQY-HJWRWDBZSA-N","CID":"5363286","CAS":"6186-98-7","InChI":"InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-","SMILES":"C(CCCC\\C=C/CCCCCC)CCCCCOC(C)=O","Code":"CVA","Formula":"C20H38O2","MW":310.5}
{"Class":"alcohol","Name":"oleyl alcohol","InChIKey":"ALSTYHKOOCGGFT-KTKRTIGZSA-N","CID":"5284499","CAS":"143-28-2","InChI":"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-","SMILES":"C(\\C=C/CCCCCCCC)CCCCCCCO","Code":"","Formula":"C18H36O","MW":268.47,"BP":330,"MP":13,"HBD":1,"HBA":1,"RotB":15,"TPSA":20.2}
{"Class":"alcohol","Name":"cis-vaccenyl alcohol","InChIKey":"XMLQWXUVTXCDDL-FPLPWBNLSA-N","CID":"11821627","CAS":"62972-93-4","InChI":"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-","SMILES":"C(CCCCCCCCC\\C=C/CCCCCC)O","Code":"","Formula":"C18H34O2","MW":282.47}
{"Class":"ester","Name":"oleyl acetate","InChIKey":"GYGAZRPDUOHMAF-KHPPLWFESA-N","CID":"5363289","CAS":"693-80-1","InChI":"InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10-","SMILES":"C(CC\\C=C/CCCCCCCC)CCCCCOC(C)=O","Code":"","Formula":"C20H38O2","MW":310.51,"HBD":0,"HBA":2,"RotB":17,"TPSA":26.3}
{"Class":"acid","Name":"cis-vaccenic acid","InChIKey":"UWHZIFQPPBDJPM-FPLPWBNLSA-N","CID":"5282761","CAS":"506-17-2","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-","SMILES":"C(CCCC\\C=C/CCCCCC)CCCCC(O)=O","Code":"","Formula":"C18H34O2","MW":282.46,"HBD":1,"HBA":2,"RotB":15,"TPSA":37.3}
{"Class":"other","Name":"trans-methyl vaccenate","InChIKey":"PVVODBCDJBGMJL-CMDGGOBGSA-N","CID":"5364432","CAS":"6198-58-9","InChI":"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+","SMILES":"C(CCCC\\C=C\\CCCCCC)CCCCC(OC)=O","Code":"","Formula":"C19H36O2","MW":296.49,"HBD":0,"HBA":2,"RotB":16,"TPSA":26.3}
{"Class":"other","Name":"hexane","InChIKey":"VLKZOEOYAKHREP-UHFFFAOYSA-N","CID":"8058","CAS":"110-54-3","InChI":"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3","SMILES":"C(C)CCCC","Code":"HEXK","Formula":"C6H14","MW":86.18,"BP":69,"MP":-95,"HBD":0,"HBA":0,"RotB":3,"TPSA":0}
{"Class":"O ring","Name":"thymol","InChIKey":"MGSRCZKZVOBKFT-UHFFFAOYSA-N","CID":"6989","CAS":"89-83-8","InChI":"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3","SMILES":"C1=C(C(=CC(=C1)C)O)C(C)C","Code":"","Formula":"C10H14O","MW":150.22,"BP":232,"MP":48,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2}
{"Class":"O ring","Name":"benzophenone","InChIKey":"RWCCWEUUXYIKHB-UHFFFAOYSA-N","CID":"3102","CAS":"119-61-9","InChI":"InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H","SMILES":"C1=CC=CC=C1C(C2=CC=CC=C2)=O","Code":"","Formula":"C13H10O","MW":182.22,"BP":305,"MP":47,"HBD":0,"HBA":1,"RotB":2,"TPSA":17.1}
{"Class":"alcohol","Name":"isopropyl alcohol","InChIKey":"KFZMGEQAYNKOFK-UHFFFAOYSA-N","CID":"3776","CAS":"67-63-0","InChI":"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3","SMILES":"CC(C)O","Code":"","Formula":"C3H8O","MW":60.1,"BP":82,"MP":-89.5,"HBD":1,"HBA":1,"RotB":0,"TPSA":20.2}
{"Class":"other","Name":"methional","InChIKey":"CLUWOWRTHNNBBU-UHFFFAOYSA-N","CID":"18635","CAS":"3268-49-3","InChI":"InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3","SMILES":"C(CC=O)SC","Code":"","Formula":"C4H8OS","MW":104.17,"BP":165,"HBD":0,"HBA":1,"RotB":3,"TPSA":17.1}
{"Class":"O ring","Name":"menthol","InChIKey":"NOOLISFMXDJSKH-KXUCPTDWSA-N","CID":"16666","CAS":"89-78-1","InChI":"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1","SMILES":"[C@@H]1([C@@H](C[C@H](C)CC1)O)C(C)C","Code":"","Formula":"C10H20O","MW":156.27,"BP":216,"MP":34,"HBD":1,"HBA":1,"RotB":1,"TPSA":20.2}
{"Class":"alcohol","Name":"geosmin","InChIKey":"JLPUXFOGCDVKGO-GRYCIOLGSA-N","CID":"15559490","CAS":"16423-19-1","InChI":"InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1","SMILES":"[C@@]12(O)[C@](CCC[C@H]1C)(CCCC2)C","Code":"2MNL","Formula":"C12H22O","MW":182.3052}
{"Name":"2-phenylethylamine","InChIKey":"BHHGXPLMPWCGHP-UHFFFAOYSA-N","CID":"1001","CAS":"64-04-0","InChI":"1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2","SMILES":"C1=CC=CC=C1CCN","Formula":"C8H11N","MW":121.1816}
{"Name":"3-mercaptopropanoate","InChIKey":"DKIDEFUBRARXTE-UHFFFAOYSA-N","CID":"6514","CAS":"107-96-0","InChI":"1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)","SMILES":"C(C(O)=O)CS","Formula":"C3H6O2S","MW":106.1392}
{"Name":"isopropyl benzoate","InChIKey":"FEXQDZTYJVXMOS-UHFFFAOYSA-N","CID":"13654","CAS":"939-48-0","InChI":"1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3","SMILES":"C1=C(C(OC(C)C)=O)C=CC=C1","Formula":"C10H12O2","MW":164.2036}
{"Name":"diethylamine","InChIKey":"HPNMFZURTQLUMO-UHFFFAOYSA-N","CID":"8021","CAS":"109-89-7","InChI":"1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3","SMILES":"C(NCC)C","Formula":"C4H11N","MW":73.1376}
{"Name":"phenylethyl propionate","InChIKey":"HVGZQCSMLUDISR-UHFFFAOYSA-N","CID":"31225","CAS":"122-70-3","InChI":"1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3","SMILES":"C1=C(CCOC(CC)=O)C=CC=C1","Formula":"C11H14O2","MW":178.2304}
{"Name":"phenol","InChIKey":"ISWSIDIOOBJBQZ-UHFFFAOYSA-N","CID":"996","CAS":"1336-35-2","InChI":"1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","SMILES":"C1=C(C=CC=C1)O","Formula":"C6H6O","MW":94.1128}
{"Name":"isopropyl acetate","InChIKey":"JMMWKPVZQRWMSS-UHFFFAOYSA-N","CID":"7915","CAS":"108-21-4","InChI":"1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3","SMILES":"CC(OC(C)C)=O","Formula":"C5H10O2","MW":102.1328}
{"Name":"pyridine","InChIKey":"JUJWROOIHBZHMG-UHFFFAOYSA-N","CID":"1049","CAS":"152758-95-7","InChI":"1S/C5H5N/c1-2-4-6-5-3-1/h1-5H","SMILES":"C1=CC=NC=C1","Formula":"C5H5N","MW":79.1012}
{"Name":"2-oxovaleric acid","InChIKey":"KDVFRMMRZOCFLS-UHFFFAOYSA-N","CID":"74563","CAS":"1821-02-9","InChI":"1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)","SMILES":"C(C(C(=O)O)=O)CC","Formula":"C5H8O3","MW":116.1164}
{"Name":"(-) bornyl acetate","InChIKey":"KGEKLUUHTZCSIP-HOSYDEDBSA-N","CID":"93009","CAS":"15313-72-1","InChI":"1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3","SMILES":"[C@@]12(C([C@H](C[C@H]1OC(=O)C)CC2)(C)C)C","Formula":"C12H20O2","MW":196.2888}
{"Name":"2-methylisoborneol","InChIKey":"LFYXNXGVLGKVCJ-UHFFFAOYSA-N","CID":"16913","CAS":"112548-27-3","InChI":"1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3","SMILES":"CC12C(C(CC1(C)O)CC2)(C)C","Formula":"C11H20O","MW":168.2784}
{"Name":"cis-3-hexenyl propionate","InChIKey":"LGTLDEUQCOJGFP-WAYWQWQTSA-N","CID":"5365049","CAS":"33467-74-2","InChI":"1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-","SMILES":"C(OC(=O)CC)C\\C=C/CC","Formula":"C9H16O2","MW":156.2242}
{"Name":"1-octen-3-yl butyrate","InChIKey":"LZWFXVJBIZIHCH-UHFFFAOYSA-N","CID":"27892","CAS":"16491-54-6","InChI":"1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3","SMILES":"C(C(OC(CCC)=O)C=C)CCCC","Formula":"C12H22O2","MW":198.3046}
{"Name":"isoamyl benzoate","InChIKey":"MLLAPOCBLWUFAP-UHFFFAOYSA-N","CID":"7193","CAS":"94-46-2","InChI":"1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3","SMILES":"C1=CC(=CC=C1)C(OCCC(C)C)=O","Formula":"C12H16O2","MW":192.2572}
{"Name":"deet","InChIKey":"MMOXZBCLCQITDF-UHFFFAOYSA-N","CID":"4284","CAS":"94271-03-1","InChI":"1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3","SMILES":"C1=C(C(N(CC)CC)=O)C=CC=C1C","Formula":"C12H17NO","MW":191.2724}
{"Name":"2-nonanol","InChIKey":"NGDNVOAEIVQRFH-UHFFFAOYSA-N","CID":"12367","CAS":"74683-66-2","InChI":"1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3","SMILES":"C(CCCCC)CC(C)O","Formula":"C9H20O","MW":144.2564}
{"Name":"trans-3-hexenyl acetate","InChIKey":"NPFVOOAXDOBMCE-SNAWJCMRSA-N","CID":"15574","CAS":"3681-82-1","InChI":"1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+","SMILES":"C(OC(=O)C)C\\C=C\\CC","Formula":"C8H14O2","MW":142.1974}
{"Name":"isopropyl pentanoate","InChIKey":"OCAIYHCKLADPEG-UHFFFAOYSA-N","CID":"87598","CAS":"18362-97-5","InChI":"1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3","SMILES":"C(C(OC(C)C)=O)CCC","Formula":"C8H16O2","MW":144.2132}
{"Name":"4-methyl pentanol","InChIKey":"PCWGTDULNUVNBN-UHFFFAOYSA-N","CID":"12296","CAS":"1320-98-5","InChI":"1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3","SMILES":"C(C(C)C)CCO","Formula":"C6H14O","MW":102.176}
{"Name":"isoamyl butyrate","InChIKey":"PQLMXFQTAMDXIZ-UHFFFAOYSA-N","CID":"7795","CAS":"106-27-4","InChI":"1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3","SMILES":"C(C)CC(=O)OCCC(C)C","Formula":"C9H18O2","MW":158.24}
{"Name":"2-methoxy-4-propyl phenol","InChIKey":"PXIKRTCSSLJURC-UHFFFAOYSA-N","CID":"17739","CAS":"2785-87-7","InChI":"1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3","SMILES":"C1=C(OC)C(=CC=C1CCC)O","Formula":"C10H14O2","MW":166.2194}
{"Name":"ethyl amine","InChIKey":"QUSNBJAOOMFDIB-UHFFFAOYSA-N","CID":"6341","CAS":"85404-16-6","InChI":"1S/C2H7N/c1-2-3/h2-3H2,1H3","SMILES":"C(C)N","Formula":"C2H7N","MW":45.084}
{"Name":"3-octanone","InChIKey":"RHLVCLIPMVJYKS-UHFFFAOYSA-N","CID":"246728","CAS":"106-68-3","InChI":"1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3","SMILES":"C(C)C(CCCCC)=O","Formula":"C8H16O","MW":128.2138}
{"Name":"hexyl isovalerate","InChIKey":"RSDDTPVXLMVLQE-UHFFFAOYSA-N","CID":"61455","CAS":"10032-13-0","InChI":"1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3","SMILES":"C(OC(CC(C)C)=O)CCCCC","Formula":"C11H22O2","MW":186.2936}
{"Name":"propyl benzoate","InChIKey":"UDEWPOVQBGFNGE-UHFFFAOYSA-N","CID":"16846","CAS":"2315-68-6","InChI":"1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3","SMILES":"C1=CC(=CC=C1)C(OCCC)=O","Formula":"C10H12O2","MW":164.2036}
{"Name":"phenylacetic acid","InChIKey":"WLJVXDMOQOGPHL-UHFFFAOYSA-N","CID":"999","CAS":"103-82-2","InChI":"1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","SMILES":"C1=CC=CC=C1CC(O)=O","Formula":"C8H8O2","MW":136.15}
{"Name":"isoamyl propionate","InChIKey":"XAOGXQMKWQFZEM-UHFFFAOYSA-N","CID":"7772","CAS":"105-68-0","InChI":"1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3","SMILES":"C(C(OCCC(C)C)=O)C","Formula":"C8H16O2","MW":144.2132}
{"Name":"isobutyl tiglate","InChIKey":"XDEGQMQKHFPBEW-VMPITWQZSA-N","CID":"5367807","CAS":"61692-84-0","InChI":"1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+","SMILES":"C(OC(C(=C/C)/C)=O)C(C)C","Formula":"C9H16O2","MW":156.2242}
{"Name":"isopentyl hexanoate","InChIKey":"XVSZRAWFCDHCBP-UHFFFAOYSA-N","CID":"16617","CAS":"2198-61-0","InChI":"1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3","SMILES":"C(C)CCCC(OCCC(C)C)=O","Formula":"C11H22O2","MW":186.2936}
{"Name":"prenyl acetate","InChIKey":"XXIKYCPRDXIMQM-UHFFFAOYSA-N","CID":"14489","CAS":"1191-16-8","InChI":"1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3","SMILES":"C(OC(=O)C)C=C(C)C","Formula":"C7H12O2","MW":128.1706}
{"Name":"2-methoxy-4-vinyl phenol","InChIKey":"YOMSJEATGXXYPX-UHFFFAOYSA-N","CID":"332","CAS":"7786-61-0","InChI":"1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3","SMILES":"C1=C(C=CC(=C1OC)O)C=C","Formula":"C9H10O2","MW":150.1768}
{"Name":"acetoin acetate","InChIKey":"ZKPTYCJWRHHBOW-UHFFFAOYSA-N","CID":"521246","CAS":"4906-24-5","InChI":"1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3","SMILES":"CC(OC(C)=O)C(C)=O","Formula":"C6H10O3","MW":130.1432}
{"Name":"isopropyl isopentanoate","InChIKey":"ZOIRKXLFEHOVER-UHFFFAOYSA-N","CID":"61914","CAS":"32665-23-9","InChI":"1S/C8H16O2/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3","SMILES":"C(C(OC(C)C)=O)C(C)C","Formula":"C8H16O2","MW":144.2132}
{"Name":"cis-11-hexadecenal","InChIKey":"AMTITFMUKRZZEE-WAYWQWQTSA-N","CID":"5364495","CAS":"53939-28-9","InChI":"InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-","SMILES":"C(CC\\C=C/CCCC)CCCCCCC=O","Formula":"C16H30O","MW":238.4124}
{"Name":"spermidine","InChIKey":"ATHGHQPFGPMSJY-UHFFFAOYSA-N","CID":"1102","CAS":"124-20-9","InChI":"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2","SMILES":"C(NCCCN)CCCN","Formula":"C7H19N3","MW":145.2472}
{"Name":"(-)-linalool","InChIKey":"CDOSHBSSFJOMGT-JTQLQIEISA-N","CID":"6549","CAS":"126-91-0","InChI":"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1","SMILES":"[C@@](CCC=C(C)C)(C=C)(C)O","Formula":"C10H18O","MW":154.2516}
{"Name":"glycine","InChIKey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","CID":"750","CAS":"56-40-6","InChI":"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)","SMILES":"C(C(O)=O)N","Formula":"C2H5NO2","MW":75.067}
{"Name":"pentylamine","InChIKey":"DPBLXKKOBLCELK-UHFFFAOYSA-N","CID":"8060","CAS":"110-58-7","InChI":"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3","SMILES":"C(CCC)CN","Formula":"C5H13N","MW":87.1644}
{"Name":"propylene glycol","InChIKey":"DUFKCOQISQKSAV-UHFFFAOYSA-N","CID":"32881","CAS":"25322-69-4","InChI":"InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3","SMILES":"C(OC(CO)C)C(O)C","Formula":"C6H14O3","MW":134.1748}
{"Name":"geranyl formate","InChIKey":"FQMZVFJYMPNUCT-YRNVUSSQSA-N","CID":"7779","CAS":"105-86-2","InChI":"InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+","SMILES":"C(\\C(=C\\COC=O)C)CC=C(C)C","Formula":"C11H18O2","MW":182.262}
{"Name":"trimethylamine","InChIKey":"GETQZCLCWQTVFV-UHFFFAOYSA-N","CID":"1146","CAS":"75-50-3","InChI":"InChI=1S/C3H9N/c1-4(2)3/h1-3H3","SMILES":"CN(C)C","Formula":"C3H9N","MW":59.1108}
{"Name":"cis-3,7-dimethyl-2,6-octadien-1-yl acetate","InChIKey":"HIGQPQRQIQDZMP-FLIBITNWSA-N","CID":"1549025","CAS":"141-12-8","InChI":"InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-","SMILES":"C(\\C(=C/COC(C)=O)C)CC=C(C)C","Formula":"C12H20O2","MW":196.2888}
{"Name":"geranyl acetone","InChIKey":"HNZUNIKWNYHEJJ-FMIVXFBMSA-N","CID":"1549778","CAS":"3796-70-1 ","InChI":"InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+","SMILES":"C(\\C(=C\\CCC(C)=O)C)CC=C(C)C","Formula":"C13H22O","MW":194.3162}
{"Name":"butylamine","InChIKey":"HQABUPZFAYXKJW-UHFFFAOYSA-N","CID":"8007","CAS":"109-73-9","InChI":"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3","SMILES":"C(CN)CC","Formula":"C4H11N","MW":73.1376}
{"Name":"2-ethylfenchol","InChIKey":"KIPCKEJKGCXRGA-UHFFFAOYSA-N","CID":"71311522","CAS":"18368-91-7","InChI":"InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3","SMILES":"C(C1(C(C2CCC1(C2)C)(C)C)O)C","Formula":"C12H22O","MW":182.3052}
{"Name":"pyrazine","InChIKey":"KYQCOXFCLRTKLS-UHFFFAOYSA-N","CID":"9261","CAS":"290-37-9","InChI":"InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H","SMILES":"C1=CN=CC=N1","Formula":"C4H4N2","MW":80.089}
{"Name":"cyclohexylamine","InChIKey":"PAFZNILMFXTMIY-UHFFFAOYSA-N","CID":"7965","CAS":"108-91-8","InChI":"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2","SMILES":"C1CCCCC1N","Formula":"C6H13N","MW":99.1754}
{"Name":"spermine","InChIKey":"PFNFFQXMRSDOHW-UHFFFAOYSA-N","CID":"1103","CAS":"71-44-3","InChI":"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2","SMILES":"C(CCNCCCN)CNCCCN","Formula":"C10H26N4","MW":202.3422}
{"Name":"phenylacetone","InChIKey":"QCCDLTOVEPVEJK-UHFFFAOYSA-N","CID":"7678","CAS":"103-79-7","InChI":"InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3","SMILES":"C1=C(CC(C)=O)C=CC=C1","Formula":"C9H10O","MW":134.1774}
{"Name":"n-methylpiperidine","InChIKey":"QDUXDCXILAPLAG-UHFFFAOYSA-N","CID":"12291","CAS":"626-67-5","InChI":"InChI=1S/C6H13N.ClH/c1-7-5-3-2-4-6-7;/h2-6H2,1H3;1H","SMILES":"C[NH+]1CCCCC1.[Cl-]","Formula":"C6H14ClN","MW":135.6363}
{"Name":"(-)-beta-citronellol","InChIKey":"QMVPMAAFGQKVCJ-JTQLQIEISA-N","CID":"7793","CAS":"7540-51-4","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1","SMILES":"[C@H](CCC=C(C)C)(CCO)C","Formula":"C10H20O","MW":156.2674}
{"Name":"piperonal","InChIKey":"SATCULPHIDQDRE-UHFFFAOYSA-N","CID":"8438","CAS":"120-57-0","InChI":"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2","SMILES":"C1=C(C=O)C=CC2=C1OCO2","Formula":"C8H6O3","MW":150.1336}
{"Name":"2-oxobutyric acid","InChIKey":"TYEYBOSBBBHJIV-UHFFFAOYSA-N","CID":"58","CAS":"600-18-0","InChI":"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)","SMILES":"C(C(C(=O)O)=O)C","Formula":"C4H6O3","MW":102.0896}
{"Name":"linalyl acetate","InChIKey":"UWKAYLJWKGQEPM-UHFFFAOYSA-N","CID":"8294","CAS":"115-95-7","InChI":"InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3","SMILES":"C(C(OC(C)=O)(C=C)C)CC=C(C)C","Formula":"C12H20O2","MW":196.2888}
{"Name":"hydrogen chloride","InChIKey":"VEXZGXHMUGYJMC-UHFFFAOYSA-N","CID":"313","CAS":"7647-01-0","InChI":"InChI=1S/ClH/h1H","SMILES":"[H+].[Cl-]","Formula":"ClH","MW":36.4609}
{"Name":"1-methylcyclohexanol","InChIKey":"VTBOTOBFGSVRMA-UHFFFAOYSA-N","CID":"11550","CAS":"590-67-0","InChI":"InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3","SMILES":"CC1(CCCCC1)O","Formula":"C7H14O","MW":114.187}
{"Name":"3-acetylpyridine","InChIKey":"WEGYGNROSJDEIW-UHFFFAOYSA-N","CID":"9589","CAS":"350-03-8","InChI":"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3","SMILES":"C1=C(C=NC=C1)C(C)=O","Formula":"C7H7NO","MW":121.1384}
{"Name":"glutamate","InChIKey":"WHUUTDBJXJRKMK-UHFFFAOYSA-N","CID":"33032","CAS":"56-86-0","InChI":"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)","SMILES":"C(C(C(O)=O)N)CC(O)=O","Formula":"C5H9NO4","MW":147.1304}
{"Name":"(-)-beta-pinene","InChIKey":"WTARULDDTDQWMU-IUCAKERBSA-N","CID":"440967","CAS":"18172-67-3","InChI":"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1","SMILES":"[C@@H]12C([C@@H](CCC1=C)C2)(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"alpha-terpinene","InChIKey":"YHQGMYUVUMAZJR-UHFFFAOYSA-N","CID":"7462","CAS":"99-86-5","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3","SMILES":"CC(C1=CC=C(CC1)C)C","Formula":"C10H16","MW":136.2364}
{"Name":"ethylbenzene","InChIKey":"YNQLUTRBYVCPMQ-UHFFFAOYSA-N","CID":"7500","CAS":"100-41-4","InChI":"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3","SMILES":"C1=CC=CC=C1CC","Formula":"C8H10","MW":106.167}
{"Name":"toluene","InChIKey":"YXFVVABEGXRONW-UHFFFAOYSA-N","CID":"1140","CAS":"108-88-3","InChI":"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3","SMILES":"C1=CC=CC=C1C","Formula":"C7H8","MW":92.1402}
{"Class":"ester","Name":"prop-2-enyl acetate","InChIKey":"FWZUNOYOVVKUNF-UHFFFAOYSA-N","CID":"11584","CAS":"591-87-7","InChI":"InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3","SMILES":"C(OC(C)=O)C=C","Formula":"C5H8O2","MW":100.117}
{"Class":"alcohol","Name":"(2R)-hexan-2-ol","InChIKey":"QNVRIHYSUZMSGM-ZCFIWIBFSA-N","CID":"6993810","CAS":"26549-24-6","InChI":"InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1","SMILES":"[C@H](O)(CCCC)C","Formula":"C6H14O","MW":102.176}
{"Class":"alcohol","Name":"hexa-2,4-dien-1-ol","InChIKey":"MEIRRNXMZYDVDW-MQQKCMAXSA-N","CID":"8104","CAS":"111-28-4","InChI":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+","SMILES":"C(O)\\C=C\\C=C\\C","Formula":"C6H10O","MW":98.1444}
{"Class":"ester","Name":"ethyl 3-methylsulfanylpropanoate","InChIKey":"YSNWHRKJEKWJNY-UHFFFAOYSA-N","CID":"61592","CAS":"13327-56-5","InChI":"InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3","SMILES":"C(OC(=O)CCSC)C","Formula":"C6H12O2S","MW":148.2196}
{"Class":"alcohol","Name":"(2S)-heptan-2-ol","InChIKey":"CETWDUZRCINIHU-ZETCQYMHSA-N","CID":"2724897","CAS":"6033-23-4","InChI":"InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1","SMILES":"[C@@H](O)(CCCCC)C","Formula":"C7H16O","MW":116.2028}
{"Class":"ester","Name":"ethyl 4-oxopentanoate","InChIKey":"GMEONFUTDYJSNV-UHFFFAOYSA-N","CID":"10883","CAS":"539-88-8","InChI":"InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3","SMILES":"C(C(OCC)=O)CC(C)=O","Formula":"C7H12O3","MW":144.17}
{"Class":"ester","Name":"ethyl prop-2-enoate","InChIKey":"JIGUQPWFLRLWPJ-UHFFFAOYSA-N","CID":"8821","CAS":"140-88-5","InChI":"InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3","SMILES":"C(C)OC(=O)C=C","Formula":"C5H8O2","MW":100.117}
{"Class":"ester","Name":"methyl 2-methylpropanoate","InChIKey":"BHIWKHZACMWKOJ-UHFFFAOYSA-N","CID":"11039","CAS":"547-63-7","InChI":"InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3","SMILES":"CC(C(OC)=O)C","Formula":"C5H10O2","MW":102.1328}
{"Class":"ester","Name":"diethyl oxalate","InChIKey":"WYACBZDAHNBPPB-UHFFFAOYSA-N","CID":"7268","CAS":"95-92-1","InChI":"InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3","SMILES":"C(OC(C(OCC)=O)=O)C","Formula":"C6H10O4","MW":146.1426}
{"Name":"chlorine","InChIKey":"ZKQDCIXGCQPQNV-UHFFFAOYSA-N","CID":"24341","CAS":"7778-54-3","InChI":"InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1","SMILES":"[Ca++].Cl[O-].Cl[O-]","Formula":"CaCl2O2","MW":142.9848}
{"Name":"methyldiethanolamine","InChIKey":"CRVGTESFCCXCTH-UHFFFAOYSA-N","CID":"7767","CAS":"105-59-9","InChI":"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3","SMILES":"CN(CCO)CCO","Formula":"C5H13NO2","MW":119.1632}
{"Name":"ethyldiethanolamine","InChIKey":"AKNUHUCEWALCOI-UHFFFAOYSA-O","CID":"6950113","CAS":"139-87-7","InChI":"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3/p+1","SMILES":"CC[NH+](CCO)CCO","Formula":"C6H16NO2","MW":134.1979}
{"Name":"diethyl phosphite","InChIKey":"OSPSWZSRKYCQPF-UHFFFAOYSA-N","CID":"6327349","CAS":"1809-19-4","InChI":"InChI=1S/C8H18O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h3-8H2,1-2H3/q+1","SMILES":"CCCCO[P+](=O)OCCCC","Formula":"C8H18O3P","MW":193.2022}
{"Name":"triethyl phosphite","InChIKey":"BDZBKCUKTQZUTL-UHFFFAOYSA-N","CID":"31215","CAS":"122-52-1","InChI":"InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3","SMILES":"CCOP(OCC)OCC","Formula":"C6H15O3P","MW":166.1565}
{"Name":"2,3-dimethyl-2,3-dinitrobutane","InChIKey":"DWCLXOREGBLXTD-UHFFFAOYSA-N","CID":"77577","CAS":"3964-18-9","InChI":"InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3","SMILES":"CC(C)(C(C)(C)[N+]([O-])=O)[N+]([O-])=O","Formula":"C6H12N2O4","MW":176.1718}
{"Name":"2-ethyl-1-hexanol","InChIKey":"YIWUKEYIRIRTPP-UHFFFAOYSA-N","CID":"7720","CAS":"104-76-7","InChI":"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3","SMILES":"CCCCC(CC)CO","Formula":"C8H18O","MW":130.2296}
{"Name":"hexamine","InChIKey":"VKYKSIONXSXAKP-UHFFFAOYSA-N","CID":"4101","CAS":"100-97-0","InChI":"InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2","SMILES":"C1N2CN3CN1CN(C2)C3","Formula":"C6H12N4","MW":140.1876}
{"Name":"hydrogen peroxide","InChIKey":"MHAJPDPJQMAIIY-UHFFFAOYSA-N","CID":"784","CAS":"7722-84-1","InChI":"InChI=1S/H2O2/c1-2/h1-2H","SMILES":"OO","Formula":"H2O2","MW":34.0146}
{"Name":"nitric acid","InChIKey":"GRYLNZFGIOXLOG-UHFFFAOYSA-N","CID":"944","CAS":"7697-37-2","InChI":"InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)","SMILES":"[N+](O)(=O)[O-]","Formula":"HNO3","MW":63.0128}
{"Name":"nitromethane","InChIKey":"LYGJENNIWJXYER-UHFFFAOYSA-N","CID":"6375","CAS":"75-52-5","InChI":"InChI=1S/CH3NO2/c1-2(3)4/h1H3","SMILES":"C[N+]([O-])=O","Formula":"CH3NO2","MW":61.0402}
{"Name":"acetic anhydride","InChIKey":"WFDIJRYMOXRFFG-UHFFFAOYSA-N","CID":"7918","CAS":"108-24-7","InChI":"InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3","SMILES":"CC(=O)OC(C)=O","Formula":"C4H6O3","MW":102.0896}
{"Name":"formamide","InChIKey":"ZHNUHDYFZUAESO-UHFFFAOYSA-N","CID":"713","CAS":"75-12-7","InChI":"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)","SMILES":"C(=N)O","Formula":"CH3NO","MW":45.0408}
{"Name":"1-phenyl-2-nitropropene","InChIKey":"WGSVFWFSJDAYBM-BQYQJAHWSA-N","CID":"1549520","CAS":"705-60-2","InChI":"InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3/b8-7+","SMILES":"C\\C(=C/C1=CC=CC=C1)[N+]([O-])=O","Formula":"C9H9NO2","MW":163.1756}
{"Name":"safrole","InChIKey":"ZMQAAUBTXCXRIC-UHFFFAOYSA-N","CID":"5144","CAS":"94-59-7","InChI":"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2","SMILES":"C=CCC1=CC2=C(C=C1)OCO2","Formula":"C10H10O2","MW":162.1878}
{"Name":"diazinon","InChIKey":"FHIVAFMUCKRCQO-UHFFFAOYSA-N","CID":"3017","CAS":"333-41-5","InChI":"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3","SMILES":"CCO[P+](OCC)(OC1=NC(=NC(=C1)C)C(C)C)[S-]","Formula":"C12H21N2O3PS","MW":304.3433}
{"Name":"endosulfan","InChIKey":"RDYMFSUJUZBWLH-UHFFFAOYSA-N","CID":"3224","CAS":"115-29-7","InChI":"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2","SMILES":"C1C2C(CO[S](=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl","Formula":"C9H6Cl6O3S","MW":406.9226}
{"Name":"potassium perchlorate","InChIKey":"YLMGFJXSLBMXHK-UHFFFAOYSA-M","CID":"24247","CAS":"7778-74-7","InChI":"InChI=1S/ClHO4.K/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","SMILES":"[Cl]([O-])(=O)(=O)=O.[K+]","Formula":"ClKO4","MW":138.5486}
{"Name":"sodium perchlorate","InChIKey":"BAZAXWOYCMUHIX-UHFFFAOYSA-M","CID":"24247","CAS":"7601-89-0","InChI":"InChI=1S/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1","SMILES":"[Cl]([O-])(=O)(=O)=O.[Na+]","Formula":"ClNaO4","MW":122.4404}
{"Name":"sulfur","InChIKey":"RWSOTUBLDIXVET-UHFFFAOYSA-N","CID":"402","CAS":"7704-34-9","InChI":"InChI=1S/H2S/h1H2","SMILES":"S","Formula":"H2S","MW":34.0758}
{"Name":"cyclotrimethylenetrinitramine","InChIKey":"XTFIVUDBNACUBN-UHFFFAOYSA-N","CID":"8490","CAS":"121-82-4","InChI":"InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2","SMILES":"C1N(CN(CN1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","Formula":"C3H6N6O6","MW":222.117}
{"Name":"hexamethylene triperoxide-diamine","InChIKey":"HMWPNDNFTFSCEB-UHFFFAOYSA-N","CID":"61101","CAS":"283-66-9","InChI":"InChI=1S/C6H12N2O6/c1-7-2-11-13-5-8(4-10-9-1)6-14-12-3-7/h1-6H2","SMILES":"C1N2COOCN(COO1)COOC2","Formula":"C6H12N2O6","MW":208.1706}
{"Name":"nitroglycerin","InChIKey":"SNIOPGDIGTZGOP-UHFFFAOYSA-N","CID":"4510","CAS":"55-63-0","InChI":"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2","SMILES":"C(C(CO[N+]([O-])=O)O[N+]([O-])=O)O[N+]([O-])=O","Formula":"C3H5N3O9","MW":227.0872}
{"Name":"pentaerythritol tetranitrate","InChIKey":"TZRXHJWUDPFEEY-UHFFFAOYSA-N","CID":"6518","CAS":"78-11-5","InChI":"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2","SMILES":"C(C(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)O[N+]([O-])=O","Formula":"C5H8N4O12","MW":316.1378}
{"Name":"triacetone triperoxide","InChIKey":"ZTLXICJMNFREPA-UHFFFAOYSA-N","CID":"4380970","CAS":"17088-37-8","InChI":"InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3","SMILES":"CC1(C)OOC(C)(C)OOC(C)(C)OO1","Formula":"C9H18O6","MW":222.2376}
{"Name":"2,4,6-trinitrotoluene","InChIKey":"SPSSULHKWOKEEL-UHFFFAOYSA-N","CID":"8376","CAS":"118-96-7","InChI":"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3","SMILES":"CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O","Formula":"C7H5N3O6","MW":227.133}
{"Name":"2-ethylpyrazine","InChIKey":"KVFIJIWMDBAGDP-UHFFFAOYSA-N","CID":"26331","CAS":"13925-00-3","InChI":"InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3","SMILES":"C1=CN=CC(=N1)CC","Formula":"C6H8N2","MW":108.1426}
{"Name":"2-ethyl-5(6)-methylpyrazine","InChIKey":"MHVIQJDXHDKUAM-UHFFFAOYSA-N","CID":"16220105","CAS":"36731-41-6","InChI":"InChI=1S/2C7H10N2/c1-3-7-5-8-6(2)4-9-7;1-3-7-5-8-4-6(2)9-7/h2*4-5H,3H2,1-2H3","SMILES":"C1=C(N=C(C=N1)C)CC.C2=C(N=CC(=N2)C)CC","Formula":"C14H20N4","MW":244.3388}
{"Name":"2-acetyl-3-methylpyrazine","InChIKey":"QUNOTZOHYZZWKQ-UHFFFAOYSA-N","CID":"32093","CAS":"23787-80-6","InChI":"InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3","SMILES":"C1=NC(=C(N=C1)C)C(C)=O","Formula":"C7H8N2O","MW":136.153}
{"Name":"2-ethyl-3,(5 or 6)-dimethylpyrazine","InChIKey":"BOFLOMVCGPWPQC-UHFFFAOYSA-N","CID":"16220104","CAS":"27043-05-6","InChI":"InChI=1S/2C8H12N2/c1-4-8-7(3)10-6(2)5-9-8;1-4-8-7(3)9-5-6(2)10-8/h2*5H,4H2,1-3H3","SMILES":"C1=C(N=C(C(=N1)C)CC)C.C2=C(N=C(C(=N2)CC)C)C","Formula":"C16H24N4","MW":272.3924}
{"Name":"2-methoxypyrazine","InChIKey":"WKSXRWSOSLGSTN-UHFFFAOYSA-N","CID":"18467","CAS":"3149-28-8","InChI":"InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3","SMILES":"C1=C(OC)N=CC=N1","Formula":"C5H6N2O","MW":110.1152}
{"Name":"2-ethyl-3-methylpyrazine","InChIKey":"LNIMMWYNSBZESE-UHFFFAOYSA-N","CID":"27457","CAS":"15707-23-0","InChI":"InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3","SMILES":"C1=NC(=C(C)N=C1)CC","Formula":"C7H10N2","MW":122.1694}
{"Name":"2-ethyl-3-methoxypyrazine","InChIKey":"DPCILIMHENXHQX-UHFFFAOYSA-N","CID":"33135","CAS":"25680-58-4","InChI":"InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3","SMILES":"C1=NC(=C(N=C1)OC)CC","Formula":"C7H10N2O","MW":138.1688}
{"Name":"2,3-diethylpyrazine","InChIKey":"GZXXANJCCWGCSV-UHFFFAOYSA-N","CID":"27458","CAS":"15707-24-1","InChI":"InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3","SMILES":"C1=NC(=C(N=C1)CC)CC","Formula":"C8H12N2","MW":136.1962}
{"Name":"2-chloropyrazine","InChIKey":"GELVZYOEQVJIRR-UHFFFAOYSA-N","CID":"73277","CAS":"14508-49-7","InChI":"InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H","SMILES":"C1=C(N=CC=N1)Cl","Formula":"C4H3ClN2","MW":114.5341}
{"Name":"2-acetyl-3-ethylpyrazine","InChIKey":"PPJSYGVFDJEMRP-UHFFFAOYSA-N","CID":"61918","CAS":"32974-92-8","InChI":"InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3","SMILES":"C1=NC(=C(N=C1)C(C)=O)CC","Formula":"C8H10N2O","MW":150.1798}
{"Name":"2-acetylpyrazine","InChIKey":"DBZAKQWXICEWNW-UHFFFAOYSA-N","CID":"30914","CAS":"131922-02-6","InChI":"InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3","SMILES":"C1=C(N=CC=N1)C(=O)C","Formula":"C6H6N2O","MW":122.1262}
{"Name":"5h-5-methyl-6, 7-dihydrocyclopenta[b]pyrazine","InChIKey":"YZEFQPIMXZVPKP-UHFFFAOYSA-N","CID":"32065","CAS":"23747-48-0","InChI":"InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3","SMILES":"C1=NC2=C(N=C1)CCC2C","Formula":"C8H10N2","MW":134.1804}
{"Name":"2-methoxy-3-(1-methylpropyl)pyrazine","InChIKey":"QMQDJVIJVPEQHE-UHFFFAOYSA-N","CID":"520098","CAS":"123625-20-7","InChI":"InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3","SMILES":"C1=NC(=C(OC)N=C1)C(CC)C","Formula":"C9H14N2O","MW":166.2224}
{"Name":"2,3,5-trimethylpyrazine","InChIKey":"IAEGWXHKWJGQAZ-UHFFFAOYSA-N","CID":"26808","CAS":"124765-77-1","InChI":"InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3","SMILES":"C1=NC(=C(C)N=C1C)C","Formula":"C7H10N2","MW":122.1694}
{"Name":"2-isobutyl-3-methylpyrazine","InChIKey":"ZHMIODDNZRIENW-UHFFFAOYSA-N","CID":"26333","CAS":"13925-06-9","InChI":"InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3","SMILES":"C1=CN=C(C(=N1)CC(C)C)C","Formula":"C9H14N2","MW":150.223}
{"Name":"2,6-dimethylpyrazine","InChIKey":"HJFZAYHYIWGLNL-UHFFFAOYSA-N","CID":"7938","CAS":"108-50-9","InChI":"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3","SMILES":"C1=NC=C(N=C1C)C","Formula":"C6H8N2","MW":108.1426}
{"Name":"2-methoxy-3-methylpyrazine","InChIKey":"VKJIAEQRKBQLLA-UHFFFAOYSA-N","CID":"17898","CAS":"2847-30-5","InChI":"InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3","SMILES":"C1=CN=C(C(=N1)OC)C","Formula":"C6H8N2O","MW":124.142}
{"Name":"2,3-dimethylpyrazine","InChIKey":"OXQOBQJCDNLAPO-UHFFFAOYSA-N","CID":"22201","CAS":"5910-89-4","InChI":"InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3","SMILES":"C1=CN=C(C(=N1)C)C","Formula":"C6H8N2","MW":108.1426}
{"Name":"2-acetyl-3,5(or 6)-dimethylpyrazine","InChIKey":"UCGOSAWBWFUKDT-UHFFFAOYSA-N","CID":"104721","CAS":"54300-08-2","InChI":"InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3","SMILES":"C1=C(N=C(C(=N1)C(C)=O)C)C","Formula":"C8H10N2O","MW":150.1798}
{"Name":"2,5-dimethylpyrazine","InChIKey":"LCZUOKDVTBMCMX-UHFFFAOYSA-N","CID":"31252","CAS":"123-32-0","InChI":"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3","SMILES":"C1=NC(=CN=C1C)C","Formula":"C6H8N2","MW":108.1426}
{"Name":"2,3,5,6-tetramethylpyrazine","InChIKey":"FINHMKGKINIASC-UHFFFAOYSA-N","CID":"14296","CAS":"87396-75-6","InChI":"InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3","SMILES":"CC1=C(C)N=C(C(=N1)C)C","Formula":"C8H12N2","MW":136.1962}
{"Name":"2-methylpyrazine","InChIKey":"CAWHJQAVHZEVTJ-UHFFFAOYSA-N","CID":"7976","CAS":"109-08-0","InChI":"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3","SMILES":"C1=C(C)N=CC=N1","Formula":"C5H6N2","MW":94.1158}
{"Name":"pyrazineethanethiol","InChIKey":"QKVWBAMZPUHCMO-UHFFFAOYSA-N","CID":"61945","CAS":"35250-53-4","InChI":"InChI=1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2","SMILES":"C1=C(N=CC=N1)CCS","Formula":"C6H8N2S","MW":140.2026}
{"Name":"1-decene","InChIKey":"AFFLGGQVNFXPEV-UHFFFAOYSA-N","CID":"13381","CAS":"872-05-9","InChI":"InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3","SMILES":"C(CCCC=C)CCCC","Formula":"C10H20","MW":140.268}
{"Name":"cis-3-hexenyl 3-methylbutanoate","InChIKey":"AIQLNKITFBJPFO-WAYWQWQTSA-N","CID":"5367681","CAS":"35154-45-1","InChI":"InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-","SMILES":"C(C(OCC\\C=C/CC)=O)C(C)C","Formula":"C11H20O2","MW":184.2778}
{"Name":"2-acetylpyridine","InChIKey":"AJKVQEKCUACUMD-UHFFFAOYSA-N","CID":"14286","CAS":"1122-62-9","InChI":"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3","SMILES":"C1=C(C(C)=O)N=CC=C1","Formula":"C7H7NO","MW":121.1384}
{"Name":"1-methoxy-2-propanol","InChIKey":"ARXJGSRGQADJSQ-UHFFFAOYSA-N","CID":"7900","CAS":"107-98-2","InChI":"InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3","SMILES":"C(C(C)O)OC","Formula":"C4H10O2","MW":90.1218}
{"Name":"2,4-dimethylheptane","InChIKey":"AUKVIBNBLXQNIZ-UHFFFAOYSA-N","CID":"16656","CAS":"2213-23-2","InChI":"InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3","SMILES":"C(C(CCC)C)C(C)C","Formula":"C9H20","MW":128.257}
{"Name":"isopropyl myristate","InChIKey":"AXISYYRBXTVTFY-UHFFFAOYSA-N","CID":"8042","CAS":"110-27-0","InChI":"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3","SMILES":"C(C(OC(C)C)=O)CCCCCCCCCCCC","Formula":"C17H34O2","MW":270.4544}
{"Name":"2-ethyl-p-xylene","InChIKey":"AXIUBBVSOWPLDA-UHFFFAOYSA-N","CID":"15653","CAS":"1758-88-9","InChI":"InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3","SMILES":"C1=C(C(=CC(=C1)C)CC)C","Formula":"C10H14","MW":134.2206}
{"Name":"butyl isovalerate","InChIKey":"AYWJSCLAAPJZEF-UHFFFAOYSA-N","CID":"7981","CAS":"109-19-3","InChI":"InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3","SMILES":"C(OC(CC(C)C)=O)CCC","Formula":"C9H18O2","MW":158.24}
{"Name":"p-benzoquinone","InChIKey":"AZQWKYJCGOJGHM-UHFFFAOYSA-N","CID":"4650","CAS":"106-51-4","InChI":"InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H","SMILES":"O=C1C=CC(C=C1)=O","Formula":"C6H4O2","MW":108.0964}
{"Name":"trans,trans-2,4-hexadienal","InChIKey":"BATOPAZDIZEVQF-MQQKCMAXSA-N","CID":"637564","CAS":"142-83-6","InChI":"InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+","SMILES":"C/C=C/C=C/C=O","Formula":"C6H8O","MW":96.1286}
{"Name":"cyclononanone","InChIKey":"BAUZLFKYYIVGPM-UHFFFAOYSA-N","CID":"76877","CAS":"3350-30-9","InChI":"InChI=1S/C9H16O/c10-9-7-5-3-1-2-4-6-8-9/h1-8H2","SMILES":"O=C1CCCCCCCC1","Formula":"C9H16O","MW":140.2248}
{"Class":"aromatics","Name":"cis-3-hexenyl benzoate","InChIKey":"BCOXBEHFBZOJJZ-ARJAWSKDSA-N","CID":"5367706","CAS":"25152-85-6","InChI":"InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-","SMILES":"C1=C(C(OCC\\C=C/CC)=O)C=CC=C1","Formula":"C13H16O2","MW":204.2682}
{"Name":"tetradecane","InChIKey":"BGHCVCJVXZWKCC-UHFFFAOYSA-N","CID":"12389","CAS":"629-59-4","InChI":"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3","SMILES":"C(CCCCCCC)CCCCCC","Formula":"C14H30","MW":198.391}
{"Name":"cyclopentanone","InChIKey":"BGTOWKSIORTVQH-UHFFFAOYSA-N","CID":"8452","CAS":"120-92-3","InChI":"InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2","SMILES":"O=C1CCCC1","Formula":"C5H8O","MW":84.1176}
{"Name":"2-methylindole","InChIKey":"BHNHHSOHWZKFOX-UHFFFAOYSA-N","CID":"7224","CAS":"95-20-5","InChI":"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3","SMILES":"C1=C([NH]C2=CC=CC=C12)C","Formula":"C9H9N","MW":131.1768}
{"Name":"heptacosane","InChIKey":"BJQWYEJQWHSSCJ-UHFFFAOYSA-N","CID":"11636","CAS":"593-49-7","InChI":"InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3","SMILES":"C(CCCCCCCCCCCCC)CCCCCCCCCCCCC","Formula":"C27H56","MW":380.7394}
{"Class":"amine","Name":"1-methylindole","InChIKey":"BLRHMMGNCXNXJL-UHFFFAOYSA-N","CID":"11781","CAS":"603-76-9","InChI":"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3","SMILES":"C1=CC=CC2=C1[N](C=C2)C","Formula":"C9H9N","MW":131.1768}
{"Name":"hexylamine","InChIKey":"BMVXCPBXGZKUPN-UHFFFAOYSA-N","CID":"8102","CAS":"111-26-2","InChI":"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3","SMILES":"C(CCCN)CC","Formula":"C6H15N","MW":101.1912}
{"Name":"myristicin","InChIKey":"BNWJOHGLIBDBOB-UHFFFAOYSA-N","CID":"4276","CAS":"607-91-0","InChI":"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3","SMILES":"C1=C(CC=C)C=C(C2=C1OCO2)OC","Formula":"C11H12O3","MW":192.214}
{"Name":"phytol","InChIKey":"BOTWFXYSPFMFNR-PYDDKJGSSA-N","CID":"5280435","CAS":"7541-49-3","InChI":"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1","SMILES":"[C@@H](CCC[C@@H](CCCC(C)C)C)(CCC/C(=C/CO)C)C","Formula":"C20H40O","MW":296.5354}
{"Name":"(1S)-(+)-3-carene","InChIKey":"BQOFWKZOCNGFEC-BDAKNGLRSA-N","CID":"443156","CAS":"498-15-7","InChI":"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1","SMILES":"[C@H]12[C@H](CC(=CC1)C)C2(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"acetylsalicylic acid","InChIKey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","CID":"2244","CAS":"50-78-2","InChI":"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)","SMILES":"C1=CC=CC(=C1C(O)=O)OC(C)=O","Formula":"C9H8O4","MW":180.1598}
{"Name":"cis-2-penten-1-ol","InChIKey":"BTSIZIIPFNVMHF-ARJAWSKDSA-N","CID":"5364919","CAS":"1576-95-0","InChI":"InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-","SMILES":"C(O)\\C=C/CC","Formula":"C5H10O","MW":86.1334}
{"Name":"3-[5,5,6-trimethylbicyclo[2.2.1]hept-2-yl]cyclohexan-1-ol","InChIKey":"BWVZAZPLUTUBKD-UHFFFAOYSA-N","CID":"103005","CAS":"3407-42-9","InChI":"InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3","SMILES":"CC3C2C(C1CC(CCC1)O)CC(C2)C3(C)C","Formula":"C16H28O","MW":236.3966}
{"Name":"1-hexadecanol","InChIKey":"BXWNKGSJHAJOGX-UHFFFAOYSA-N","CID":"2682","CAS":"36653-82-4","InChI":"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3","SMILES":"C(C)CCCCCCCCCCCCCCO","Formula":"C16H34O","MW":242.444}
{"Name":"furfuryl disulfide","InChIKey":"CBJPZHSWLMJQRI-UHFFFAOYSA-N","CID":"20499","CAS":"4437-20-1","InChI":"InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2","SMILES":"C2=C(CSSCC1=CC=CO1)OC=C2","Formula":"C10H10O2S2","MW":226.3078}
{"Name":"1-octadecene","InChIKey":"CCCMONHAUSKTEQ-UHFFFAOYSA-N","CID":"8217","CAS":"112-88-9","InChI":"InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3","SMILES":"C(CCCCCCCCC)CCCCCCC=C","Formula":"C18H36","MW":252.4824}
{"Name":"S-(+)linalool","InChIKey":"CDOSHBSSFJOMGT-SNVBAGLBSA-N","CID":"67179","CAS":"126-90-9","InChI":"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1","SMILES":"[C@](CCC=C(C)C)(C=C)(C)O","Formula":"C10H18O","MW":154.2516}
{"Name":"methacrylic acid","InChIKey":"CERQOIWHTDAKMF-UHFFFAOYSA-N","CID":"4093","CAS":"79-41-4","InChI":"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)","SMILES":"CC(C(=O)O)=C","Formula":"C4H6O2","MW":86.0902}
{"Name":"2-hydroxy-3-methyl-2-cyclopenten-1-one","InChIKey":"CFAKWWQIUFSQFU-UHFFFAOYSA-N","CID":"6660","CAS":"80-71-7","InChI":"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3","SMILES":"CC1=C(C(CC1)=O)O","Formula":"C6H8O2","MW":112.128}
{"Name":"4-methyl anisole","InChIKey":"CHLICZRVGGXEOD-UHFFFAOYSA-N","CID":"7731","CAS":"104-93-8","InChI":"InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3","SMILES":"C1=C(C=CC(=C1)OC)C","Formula":"C8H10O","MW":122.1664}
{"Name":"l-aspartic acid","InChIKey":"CKLJMWTZIZZHCS-UHFFFAOYSA-N","CID":"424","CAS":"56-84-8","InChI":"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)","SMILES":"C(C(C(=O)O)N)C(=O)O","Formula":"C4H7NO4","MW":133.1036}
{"Name":"2-n-propylfuran","InChIKey":"CPLJMYOQYRCCBY-UHFFFAOYSA-N","CID":"77907","CAS":"4229-91-8","InChI":"InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3","SMILES":"C1=C(CCC)OC=C1","Formula":"C7H10O","MW":110.1554}
{"Name":"(+)-camphene","InChIKey":"CRPUJAZIXJMDBK-DTWKUNHWSA-N","CID":"92221","CAS":"5794-03-6","InChI":"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1","SMILES":"[C@H]12C(C(=C)[C@H](C1)CC2)(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"(-)-camphene","InChIKey":"CRPUJAZIXJMDBK-BDAKNGLRSA-N","CID":"440966","CAS":"5794-04-7","InChI":"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1","SMILES":"[C@@H]12C(C(=C)[C@@H](C1)CC2)(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"o-xylene","InChIKey":"CTQNGGLPUBDAKN-UHFFFAOYSA-N","CID":"7237","CAS":"95-47-6","InChI":"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3","SMILES":"C1=C(C(=CC=C1)C)C","Formula":"C8H10","MW":106.167}
{"Class":"terpenes","Name":"farnesene","InChIKey":"CXENHBSYCFFKJS-VDQVFBMKSA-N","CID":"5281516","CAS":"502-61-4","InChI":"InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+","SMILES":"C(\\C(=C\\C\\C=C(C=C)/C)C)CC=C(C)C","Formula":"C15H24","MW":204.3546}
{"Name":"1,2,3,4-tetrahydronaphthalene","InChIKey":"CXWXQJXEFPUFDZ-UHFFFAOYSA-N","CID":"8404","CAS":"119-64-2","InChI":"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2","SMILES":"C2=C1CCCCC1=CC=C2","Formula":"C10H12","MW":132.2048}
{"Name":"1-bromoeicosane","InChIKey":"CZASMUMJSKOHFJ-UHFFFAOYSA-N","CID":"20271","CAS":"4276-49-7","InChI":"InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3","SMILES":"C(CCCCCCCCCC)CCCCCCCCCBr","Formula":"C20H41Br","MW":361.4479}
{"Name":"hexadecane","InChIKey":"DCAYPVUWAIABOU-UHFFFAOYSA-N","CID":"11006","CAS":"544-76-3","InChI":"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3","SMILES":"C(CCCCCCCC)CCCCCCC","Formula":"C16H34","MW":226.4446}
{"Class":"aromatics","Name":"acetovanillone","InChIKey":"DFYRUELUNQRZTB-UHFFFAOYSA-N","CID":"2214","CAS":"498-02-2","InChI":"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3","SMILES":"C1=C(C=CC(=C1OC)O)C(C)=O","Formula":"C9H10O3","MW":166.1762}
{"Class":"sulfide","Name":"2-mercaptoethanol","InChIKey":"DGVVWUTYPXICAM-UHFFFAOYSA-N","CID":"1567","CAS":"60-24-2","InChI":"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2","SMILES":"C(CS)O","Formula":"C2H6OS","MW":78.1288}
{"Name":"2-pentyl butyrate","InChIKey":"DJOCFLQKCMWABC-UHFFFAOYSA-N","CID":"43263","CAS":"60415-61-4","InChI":"InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3","SMILES":"C(C(=O)OC(CCC)C)CC","Formula":"C9H18O2","MW":158.24}
{"Name":"4-hydroxy-5-methyl-3-furanone","InChIKey":"DLVYTANECMRFGX-UHFFFAOYSA-N","CID":"4564493","CAS":"19322-27-1","InChI":"InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3","SMILES":"CC1=C(O)C(=O)CO1","Formula":"C5H6O3","MW":114.1006}
{"Class":"alcohol","Name":"1,2-propanediol","InChIKey":"DNIAPMSPPWPWGF-UHFFFAOYSA-N","CID":"1030","CAS":"57-55-6","InChI":"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3","SMILES":"C(C(O)C)O","Formula":"C3H8O2","MW":76.095}
{"Name":"(-)-camphor","InChIKey":"DSSYKIVIOFKYAU-OMNKOJBGSA-N","CID":"10050","CAS":"464-48-2","InChI":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1","SMILES":"[C@]12(CCC(CC1=O)C2(C)C)C","Formula":"C10H16O","MW":152.2358}
{"Name":"camphor (+ -)","InChIKey":"DSSYKIVIOFKYAU-UHFFFAOYSA-N","CID":"2537","CAS":"76-22-2","InChI":"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3","SMILES":"CC12C(C(CC1=O)CC2)(C)C","Formula":"C10H16O","MW":152.2358}
{"Name":"isoborneol","InChIKey":"DTGKSKDOIYIVQL-XKSSXDPKSA-N","CID":"61060","CAS":"124-76-5","InChI":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1","SMILES":"[C@H]1(O)[C@]2(C([C@H](C1)CC2)(C)C)C","Formula":"C10H18O","MW":154.2516}
{"Name":"(+)-borneol","InChIKey":"DTGKSKDOIYIVQL-ZCUBBSJVSA-N","CID":"439568","CAS":"464-43-7","InChI":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1","SMILES":"[C@@H]1(O)C2(C(C(C1)CC2)(C)C)C","Formula":"C10H18O","MW":154.2516}
{"Name":"4-pentenyl butanoate","InChIKey":"DTGXDHGNUDOWJS-UHFFFAOYSA-N","CID":"520485","CAS":"30563-31-6","InChI":"InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h3H,1,4-8H2,2H3","SMILES":"C(C)CC(OCCCC=C)=O","Formula":"C9H16O2","MW":156.2242}
{"Name":"(+)-beta-cedrene","InChIKey":"DYLPEFGBWGEFBB-OSFYFWSMSA-N","CID":"11106485","CAS":"546-28-1","InChI":"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1","SMILES":"[C@@]123[C@H](C(C)(C)[C@@H](C1)C(CC2)=C)CC[C@H]3C","Formula":"C15H24","MW":204.3546}
{"Name":"3,4-dihydroxyhydrocinnamic acid","InChIKey":"DZAUWHJDUNRCTF-UHFFFAOYSA-N","CID":"348154","CAS":"1078-61-1","InChI":"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)","SMILES":"C1=C(C=CC(=C1O)O)CCC(O)=O","Formula":"C9H10O4","MW":182.1756}
{"Name":"4-methylvaleric acid","InChIKey":"FGKJLKRYENPLQH-UHFFFAOYSA-N","CID":"12587","CAS":"646-07-1","InChI":"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","SMILES":"C(C(C)C)CC(O)=O","Formula":"C6H12O2","MW":116.1596}
{"Name":"pentyl valerate","InChIKey":"FGPPDYNPZTUNIU-UHFFFAOYSA-N","CID":"62433","CAS":"2173-56-0","InChI":"InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3","SMILES":"C(C)CCC(=O)OCCCCC","Formula":"C10H20O2","MW":172.2668}
{"Name":"1,2- hexanediol","InChIKey":"FHKSXSQHXQEMOK-LURJTMIESA-N","CID":"7017948","CAS":"6920-22-5","InChI":"InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1","SMILES":"[C@H](CO)(O)CCCC","Formula":"C6H14O2","MW":118.1754}
{"Name":"tricosane","InChIKey":"FIGVVZUWCLSUEI-UHFFFAOYSA-N","CID":"12534","CAS":"638-67-5","InChI":"InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3","SMILES":"C(CCCCCCCCCCC)CCCCCCCCCCC","Formula":"C23H48","MW":324.6322}
{"Name":"heneicosan","InChIKey":"FNAZRRHPUDJQCJ-UHFFFAOYSA-N","CID":"12403","CAS":"629-94-7","InChI":"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3","SMILES":"C(CCCCCCCCCC)CCCCCCCCCC","Formula":"C21H44","MW":296.5786}
{"Name":"trans-nerolidol","InChIKey":"FQTLCLSUCSAZDY-SDNWHVSQSA-N","CID":"5284507","CAS":"40716-66-3","InChI":"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+","SMILES":"C(C(O)(C=C)C)C/C=C(/CCC=C(C)C)C","Formula":"C15H26O","MW":222.3698}
{"Name":"(-)-beta-citronellene","InChIKey":"FUDNBFMOXDUIIE-JTQLQIEISA-N","CID":"10997105","CAS":"10281-56-8","InChI":"InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m0/s1","SMILES":"[C@@H](CCC=C(C)C)(C=C)C","Formula":"C10H18","MW":138.2522}
{"Class":"aromatics","Name":"4-vinylphenol","InChIKey":"FUGYGGDSWSUORM-UHFFFAOYSA-N","CID":"62453","CAS":"2628-17-3","InChI":"InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2","SMILES":"C1=C(O)C=CC(=C1)C=C","Formula":"C8H8O","MW":120.1506}
{"Class":"aromatics","Name":"4-phenyl-2-butanol","InChIKey":"GDWRKZLROIFUML-UHFFFAOYSA-N","CID":"61302","CAS":"2344-70-9","InChI":"InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3","SMILES":"C1=CC=CC=C1CCC(C)O","Formula":"C10H14O","MW":150.22}
{"Name":"methyl jasmonate","InChIKey":"GEWDNTWNSAZUDX-WQMVXFAESA-N","CID":"5281929","CAS":"1211-29-6","InChI":"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1","SMILES":"[C@H]1([C@H](CCC1=O)CC(OC)=O)C\\C=C/CC","Formula":"C13H20O3","MW":224.2992}
{"Name":"decanoic acid","InChIKey":"GHVNFZFCNZKVNT-UHFFFAOYSA-N","CID":"2969","CAS":"334-48-5","InChI":"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)","SMILES":"C(CCCCCC)CCC(O)=O","Formula":"C10H20O2","MW":172.2668}
{"Name":"citronellic acid","InChIKey":"GJWSUKYXUMVMGX-UHFFFAOYSA-N","CID":"10402","CAS":"502-47-6","InChI":"InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)","SMILES":"C(C(CC(O)=O)C)CC=C(C)C","Formula":"C10H18O2","MW":170.251}
{"Name":"1-octadecanol","InChIKey":"GLDOVTGHNKAZLK-UHFFFAOYSA-N","CID":"8221","CAS":"112-92-5","InChI":"InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3","SMILES":"C(C)CCCCCCCCCCCCCCCCO","Formula":"C18H38O","MW":270.4976}
{"Name":"4-bromobutyric acid","InChIKey":"GRHQDJDRGZFIPO-UHFFFAOYSA-N","CID":"75809","CAS":"2623-87-2","InChI":"InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)","SMILES":"C(Br)CCC(O)=O","Formula":"C4H7BrO2","MW":167.0021}
{"Name":"1,2,4-trimethylbenzene","InChIKey":"GWHJZXXIDMPWGX-UHFFFAOYSA-N","CID":"7247","CAS":"95-63-6","InChI":"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3","SMILES":"C1=C(C)C=CC(=C1C)C","Formula":"C9H12","MW":120.1938}
{"Name":"cis-3-hexanal","InChIKey":"GXANMBISFKBPEX-ARJAWSKDSA-N","CID":"643941","CAS":"6789-80-6","InChI":"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-","SMILES":"C(C=O)\\C=C/CC","Formula":"C6H10O","MW":98.1444}
{"Name":"ethyl salicylate","InChIKey":"GYCKQBWUSACYIF-UHFFFAOYSA-N","CID":"8365","CAS":"118-61-6","InChI":"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3","SMILES":"C1=CC=CC(=C1O)C(=O)OCC","Formula":"C9H10O3","MW":166.1762}
{"Name":"dodecyl aldehyde","InChIKey":"HFJRKMMYBMWEAD-UHFFFAOYSA-N","CID":"8194","CAS":"112-54-9","InChI":"InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3","SMILES":"C(CCCCCC=O)CCCCC","Formula":"C12H24O","MW":184.321}
{"Name":"4-ethylcatechol","InChIKey":"HFLGBNBLMBSXEM-UHFFFAOYSA-N","CID":"70761","CAS":"1124-39-6","InChI":"InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3","SMILES":"C1=C(C=CC(=C1O)O)CC","Formula":"C8H10O2","MW":138.1658}
{"Name":"dimethyl sulfone","InChIKey":"HHVIBTZHLRERCL-UHFFFAOYSA-N","CID":"6213","CAS":"67-71-0","InChI":"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3","SMILES":"C[S](C)(=O)=O","Formula":"C2H6O2S","MW":94.1282}
{"Name":"levoglucosenone","InChIKey":"HITOXZPZGPXYHY-UJURSFKZSA-N","CID":"699486","CAS":"37112-31-5","InChI":"InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1","SMILES":"[C@@H]12O[C@@H](C=CC1=O)CO2","Formula":"C6H6O3","MW":126.1116}
{"Name":"1-tetradecanol","InChIKey":"HLZKNKRTKFSKGZ-UHFFFAOYSA-N","CID":"8209","CAS":"112-72-1","InChI":"InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3","SMILES":"C(C)CCCCCCCCCCCCO","Formula":"C14H30O","MW":214.3904}
{"Class":"aromatics","Name":"3-ethylphenol","InChIKey":"HMNKTRSOROOSPP-UHFFFAOYSA-N","CID":"12101","CAS":"620-17-7","InChI":"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3","SMILES":"C1=C(C=CC=C1CC)O","Formula":"C8H10O","MW":122.1664}
{"Name":"hexacosane","InChIKey":"HMSWAIKSFDFLKN-UHFFFAOYSA-N","CID":"12407","CAS":"630-01-3","InChI":"InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3","SMILES":"C(CCCCCCCCCCCCC)CCCCCCCCCCCC","Formula":"C26H54","MW":366.7126}
{"Name":"2-pyrrolidinone","InChIKey":"HNJBEVLQSNELDL-UHFFFAOYSA-N","CID":"12025","CAS":"616-45-5","InChI":"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)","SMILES":"O=C1CCCN1","Formula":"C4H7NO","MW":85.1054}
{"Name":"docosane","InChIKey":"HOWGUJZVBDQJKV-UHFFFAOYSA-N","CID":"12405","CAS":"629-97-0","InChI":"InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3","SMILES":"C(CCCCCCCCCCC)CCCCCCCCCC","Formula":"C22H46","MW":310.6054}
{"Class":"esters","Name":"methyl cedryl ether","InChIKey":"HRGPYCVTDOECMG-WALBABNVSA-N","CID":"88288","CAS":"19870-74-7","InChI":"InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15+,16+/m1/s1","SMILES":"[C@]3(OC)([C@@H]1C[C@@]2([C@H](C1(C)C)CC[C@H]2C)CC3)C","Formula":"C16H28O","MW":236.3966}
{"Name":"3-methylcyclohexanol, mixture of cis and trans","InChIKey":"HTSABYAWKQAHBT-UHFFFAOYSA-N","CID":"11566","CAS":"591-23-1","InChI":"InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3","SMILES":"CC1CC(CCC1)O","Formula":"C7H14O","MW":114.187}
{"Name":"2-ethyltoluene","InChIKey":"HYFLWBNQFMXCPA-UHFFFAOYSA-N","CID":"11903","CAS":"611-14-3","InChI":"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3","SMILES":"C1=CC=CC(=C1CC)C","Formula":"C9H12","MW":120.1938}
{"Name":"(1R)-endo-(+)-fenchyl alcohol","InChIKey":"IAIHUHQCLTYTSF-OYNCUSHFSA-N","CID":"6997371","CAS":"2217-02-9","InChI":"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1","SMILES":"[C@@H]12C([C@H](O)[C@@](C1)(CC2)C)(C)C","Formula":"C10H18O","MW":154.2516}
{"Name":"cis-3-hexenyl salicylate","InChIKey":"IEPWIPZLLIOZLU-ONEGZZNKSA-N","CID":"6021887","CAS":"65405-77-8","InChI":"InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+","SMILES":"C1=CC=CC(=C1C(OCC\\C=C\\CC)=O)O","Formula":"C13H16O3","MW":220.2676}
{"Name":"3-methylpentanoic acid","InChIKey":"IGIDLTISMCAULB-UHFFFAOYSA-N","CID":"7755","CAS":"105-43-1","InChI":"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)","SMILES":"C(C(CC)C)C(O)=O","Formula":"C6H12O2","MW":116.1596}
{"Class":"terpenes","Name":"ocimene","InChIKey":"IHPKGUQCSIINRJ-CSKARUKUSA-N","CID":"5281553","CAS":"13877-91-3","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+","SMILES":"C(\\C=C(C=C)/C)C=C(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"Z-(beta)-ocimene","InChIKey":"IHPKGUQCSIINRJ-NTMALXAHSA-N","CID":"5320250","CAS":"3338-55-4","InChI":"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-","SMILES":"C(/C=C(C=C)/C)C=C(C)C","Formula":"C10H16","MW":136.2364}
{"Name":"benzothiazole","InChIKey":"IOJUPLGTWVMSFF-UHFFFAOYSA-N","CID":"7222","CAS":"95-16-9","InChI":"InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H","SMILES":"C1=CC=CC2=C1N=CS2","Formula":"C7H5NS","MW":135.1832}
{"Name":"palmitic acid","InChIKey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","CID":"985","CAS":"57-10-3","InChI":"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)","SMILES":"C(CCCCCCCCCC)CCCCC(O)=O","Formula":"C16H32O2","MW":256.4276}
{"Name":"(-)-alpha-cedrene","InChIKey":"IRAQOCYXUMOFCW-OSFYFWSMSA-N","CID":"6431015","CAS":"469-61-4","InChI":"InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1","SMILES":"[C@@]123[C@H](C([C@@H](C1)C(=CC2)C)(C)C)CC[C@H]3C","Formula":"C15H24","MW":204.3546}
{"Name":"m-xylene","InChIKey":"IVSZLXZYQVIEFR-UHFFFAOYSA-N","CID":"7929","CAS":"108-38-3","InChI":"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3","SMILES":"C1=C(C=CC=C1C)C","Formula":"C8H10","MW":106.167}
{"Name":"3-methyl-1-pentanol","InChIKey":"IWTBVKIGCDZRPL-UHFFFAOYSA-N","CID":"11508","CAS":"589-35-5","InChI":"InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3","SMILES":"C(C(CC)C)CO","Formula":"C6H14O","MW":102.176}
{"Class":"aromatics","Name":"phenethyl isobutyrate","InChIKey":"JDQVBGQWADMTAM-UHFFFAOYSA-N","CID":"7655","CAS":"103-48-0","InChI":"InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3","SMILES":"C1=C(CCOC(C(C)C)=O)C=CC=C1","Formula":"C12H16O2","MW":192.2572}
{"Name":"Z-11-hexadecenoic acid","InChIKey":"JGMYDQCXGIMHLL-WAYWQWQTSA-N","CID":"5312414","CAS":"2416-20-8","InChI":"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-","SMILES":"C(C(=O)O)CCCCCCCC\\C=C/CCCC","Formula":"C16H30O2","MW":254.4118}
{"Name":"2-methyl-2-pentenoic acid","InChIKey":"JJYWRQLLQAKNAD-SNAWJCMRSA-M","CID":"7006461","CAS":"3142-72-1","InChI":"InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+","SMILES":"C(\\C=C(/C)C([O-])=O)C","Formula":"C6H9O2","MW":113.1359}
{"Name":"1-bromopentadecane","InChIKey":"JKOTZBXSNOGCIF-UHFFFAOYSA-N","CID":"12394","CAS":"629-72-1","InChI":"InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3","SMILES":"C(CCCCCCCBr)CCCCCCC","Formula":"C15H31Br","MW":291.3139}
{"Name":"cis-3-hexenyl tiglate","InChIKey":"JNWQKXUWZWKUAY-BAGHCZIJSA-N","CID":"6435033","CAS":"67883-79-8","InChI":"InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6+,10-5-","SMILES":"C(OC(=O)C(=C\\C)/C)C\\C=C\\CC","Formula":"C11H18O2","MW":182.262}
{"Name":"4-ethyl toluene","InChIKey":"JRLPEMVDPFPYPJ-UHFFFAOYSA-N","CID":"12160","CAS":"622-96-8","InChI":"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3","SMILES":"C1=CC(=CC=C1CC)C","Formula":"C9H12","MW":120.1938}
{"Name":"l-(+)-lactic acid","InChIKey":"JVTAAEKCZFNVCJ-REOHCLBHSA-N","CID":"107689","CAS":"79-33-4","InChI":"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1","SMILES":"[C@@H](O)(C(=O)O)C","Formula":"C3H6O3","MW":90.0786}
{"Name":"isobutylamine","InChIKey":"KDSNLYIMUZNERS-UHFFFAOYSA-N","CID":"6558","CAS":"78-81-9","InChI":"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3","SMILES":"C(C(C)C)N","Formula":"C4H11N","MW":73.1376}
{"Name":"isobutyl isovalerate","InChIKey":"KEBDNKNVCHQIJU-UHFFFAOYSA-N","CID":"11514","CAS":"589-59-3","InChI":"InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3","SMILES":"C(C(OCC(C)C)=O)C(C)C","Formula":"C9H18O2","MW":158.24}
{"Name":"4-chloro-2-isopropyl-5-methylphenol","InChIKey":"KFZXVMNBUMVKLN-UHFFFAOYSA-N","CID":"6982","CAS":"89-68-9","InChI":"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3","SMILES":"C1=C(Cl)C(=CC(=C1C(C)C)O)C","Formula":"C10H13ClO","MW":184.6651}
{"Class":"terpenes","Name":"bornyl acetate","InChIKey":"KGEKLUUHTZCSIP-UHFFFAOYSA-N","CID":"6448","CAS":"76-49-3","InChI":"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3","SMILES":"CC12C(CC(C1(C)C)CC2)OC(C)=O","Formula":"C12H20O2","MW":196.2888}
{"Name":"7-methylindole","InChIKey":"KGWPHCDTOLQQEP-UHFFFAOYSA-N","CID":"70275","CAS":"933-67-5","InChI":"InChI=1S/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3","SMILES":"C1=C[NH]C2=C(C=CC=C12)C","Formula":"C9H9N","MW":131.1768}
{"Name":"cis-2-hexenyl crotonate","InChIKey":"KITGYVIOYOCIIE-PTFSRLPTSA-N","CID":"6436990","CAS":"65405-80-3","InChI":"InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5+,8-4+","SMILES":"C(OC(\\C=C\\C)=O)C\\C=C\\CC","Formula":"C10H16O2","MW":168.2352}
{"Name":"undecanal","InChIKey":"KMPQYAYAQWNLME-UHFFFAOYSA-N","CID":"8186","CAS":"112-44-7","InChI":"InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3","SMILES":"C(CCCCCC)CCCC=O","Formula":"C11H22O","MW":170.2942}
{"Name":"propiophenone","InChIKey":"KRIOVPPHQSLHCZ-UHFFFAOYSA-N","CID":"7148","CAS":"93-55-0","InChI":"InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3","SMILES":"C1=C(C(CC)=O)C=CC=C1","Formula":"C9H10O","MW":134.1774}
{"Name":"ferulic acid","InChIKey":"KSEBMYQBYZTDHS-HWKANZROSA-N","CID":"445858","CAS":"537-98-4","InChI":"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+","SMILES":"C1=C(\\C=C\\C(O)=O)C=CC(=C1OC)O","Formula":"C10H10O4","MW":194.1866}
{"Name":"3,7-dimethyl-1-octene","InChIKey":"KSXTZYRIJKDCEA-UHFFFAOYSA-N","CID":"21085","CAS":"4984-01-4","InChI":"InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h5,9-10H,1,6-8H2,2-4H3","SMILES":"C(C(C)C)CCC(C)C=C","Formula":"C10H20","MW":140.268}
{"Name":"1-octene","InChIKey":"KWKAKUADMBZCLK-UHFFFAOYSA-N","CID":"8125","CAS":"111-66-0","InChI":"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3","SMILES":"C(C=C)CCCCC","Formula":"C8H16","MW":112.2144}
{"Name":"2-undecanone","InChIKey":"KYWIYKKSMDLRDC-UHFFFAOYSA-N","CID":"8163","CAS":"112-12-9","InChI":"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3","SMILES":"C(CCCCCC)CCC(C)=O","Formula":"C11H22O","MW":170.2942}
{"Class":"aromatics","Name":"isobutyl benzoate","InChIKey":"KYZHGEFMXZOSJN-UHFFFAOYSA-N","CID":"61048","CAS":"120-50-3","InChI":"InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3","SMILES":"C1=C(C=CC=C1)C(OCC(C)C)=O","Formula":"C11H14O2","MW":178.2304}
{"Name":"beta-himachalene","InChIKey":"LCOSCMLXPAQCLQ-UHFFFAOYSA-N","CID":"15095","CAS":"1461-03-6","InChI":"InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3","SMILES":"CC1(C2C(=C(CCC1)C)CCC(=C2)C)C","Formula":"C15H24","MW":204.3546}
{"Name":"2-ethyl hexanal","InChIKey":"LGYNIFWIKSEESD-UHFFFAOYSA-N","CID":"31241","CAS":"123-05-7","InChI":"InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3","SMILES":"C(C(C=O)CC)CCC","Formula":"C8H16O","MW":128.2138}
{"Name":"propylene glycol monomethyl ether acetate","InChIKey":"LLHKCFNBLRBOGN-UHFFFAOYSA-N","CID":"7946","CAS":"108-65-6","InChI":"InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3","SMILES":"C(OC)C(OC(C)=O)C","Formula":"C6H12O3","MW":132.159}
{"Name":"trans-2-hexenyl propionate","InChIKey":"LPWKTEHEFDVAQS-VOTSOKGWSA-N","CID":"5352463","CAS":"53398-80-4","InChI":"InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+","SMILES":"C(OC(=O)CC)\\C=C\\CCC","Formula":"C9H16O2","MW":156.2242}
{"Name":"ethyl 3-methyl-3-phenylglycidate","InChIKey":"LQKRYVGRPXFFAV-UHFFFAOYSA-N","CID":"6501","CAS":"77-83-8","InChI":"InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3","SMILES":"C2=C(C1(C(C(OCC)=O)O1)C)C=CC=C2","Formula":"C12H14O3","MW":206.2408}
{"Name":"6-methylquinoline","InChIKey":"LUYISICIYVKBTA-UHFFFAOYSA-N","CID":"7059","CAS":"91-62-3","InChI":"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3","SMILES":"C1=C(C)C=CC2=NC=CC=C12","Formula":"C10H9N","MW":143.1878}
{"Name":"4-hydroxy-2-butanone","InChIKey":"LVSQXDHWDCMMRJ-UHFFFAOYSA-N","CID":"111509","CAS":"590-90-9","InChI":"InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3","SMILES":"C(C(C)=O)CO","Formula":"C4H8O2","MW":88.106}
{"Name":"(-)-ethyl l-lactate","InChIKey":"LZCLXQDLBQLTDK-BYPYZUCNSA-N","CID":"92831","CAS":"687-47-8","InChI":"InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1","SMILES":"[C@H](C(OCC)=O)(O)C","Formula":"C5H10O3","MW":118.1322}
{"Name":"3-methoxy-3-methyl-1-butanol","InChIKey":"MFKRHJVUCZRDTF-UHFFFAOYSA-N","CID":"62118","CAS":"56539-66-3","InChI":"InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3","SMILES":"C(C(OC)(C)C)CO","Formula":"C6H14O2","MW":118.1754}
{"Name":"2-(ethylamino)ethanol","InChIKey":"MIJDSYMOBYNHOT-UHFFFAOYSA-N","CID":"8072","CAS":"110-73-6","InChI":"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3","SMILES":"C(NCC)CO","Formula":"C4H11NO","MW":89.137}
{"Name":"1-bromohexane","InChIKey":"MNDIARAMWBIKFW-UHFFFAOYSA-N","CID":"8101","CAS":"111-25-1","InChI":"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3","SMILES":"C(C)CCCCBr","Formula":"C6H13Br","MW":165.0727}
{"Name":"alpha-pentylcinnamaldehyde diethyl acetal","InChIKey":"MPKOLWUWOADQCX-BMRADRMJSA-N","CID":"5875676","CAS":"60763-41-9","InChI":"InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3/b17-15+","SMILES":"C1=C(\\C=C(C(OCC)OCC)/CCCCC)C=CC=C1","Formula":"C18H28O2","MW":276.418}
{"Name":"2-methyl-2-butanol","InChIKey":"MSXVEPNJUHWQHW-UHFFFAOYSA-N","CID":"6405","CAS":"75-85-4","InChI":"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3","SMILES":"C(C(C)(C)O)C","Formula":"C5H12O","MW":88.1492}
{"Name":"dimethyl succinate","InChIKey":"MUXOBHXGJLMRAB-UHFFFAOYSA-N","CID":"7820","CAS":"106-65-0","InChI":"InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3","SMILES":"C(C(OC)=O)CC(OC)=O","Formula":"C6H10O4","MW":146.1426}
{"Name":"1-bromodecane","InChIKey":"MYMSJFSOOQERIO-UHFFFAOYSA-N","CID":"8173","CAS":"112-29-8","InChI":"InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3","SMILES":"C(CCCCCBr)CCCC","Formula":"C10H21Br","MW":221.1799}
{"Name":"(+/-)-sabinene","InChIKey":"NDVASEGYNIMXJL-UHFFFAOYSA-N","CID":"18818","CAS":"3387-41-5","InChI":"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3","SMILES":"CC(C12C(C1)C(CC2)=C)C","Formula":"C10H16","MW":136.2364}
{"Name":"p-coumaric acid","InChIKey":"NGSWKAQJJWESNS-ZZXKWVIFSA-N","CID":"637542","CAS":"501-98-4","InChI":"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+","SMILES":"C1=C(C=CC(=C1)O)\\C=C\\C(O)=O","Formula":"C9H8O3","MW":164.1604}
{"Name":"2,5-dimethyl-2,5-dihydroxy-1,4-dithiane","InChIKey":"NHKIYYMFGJBOTK-UHFFFAOYSA-N","CID":"62105","CAS":"55704-78-4","InChI":"InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3","SMILES":"CC1(CSC(C)(O)CS1)O","Formula":"C6H12O2S2","MW":180.2796}
{"Name":"acrylic acid","InChIKey":"NIXOWILDQLNWCW-UHFFFAOYSA-N","CID":"6581","CAS":"79-10-7","InChI":"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)","SMILES":"O=C(C=C)O","Formula":"C3H4O2","MW":72.0634}
{"Name":"6-isopropylquinoline","InChIKey":"NKCQEIXYLHACJC-UHFFFAOYSA-N","CID":"67285","CAS":"135-79-5","InChI":"InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3","SMILES":"C1=CC(=CC2=CC=CN=C12)C(C)C","Formula":"C12H13N","MW":171.2414}
{"Name":"3-(4-hydroxyphenyl)propionic acid","InChIKey":"NMHMNPHRMNGLLB-UHFFFAOYSA-N","CID":"10394","CAS":"501-97-3","InChI":"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)","SMILES":"C1=C(C=CC(=C1)O)CCC(O)=O","Formula":"C9H10O3","MW":166.1762}
{"Name":"methyl isoeugenol","InChIKey":"NNWHUJCUHAELCL-SNAWJCMRSA-N","CID":"637776","CAS":"93-16-3","InChI":"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+","SMILES":"C1=C(\\C=C\\C)C=CC(=C1OC)OC","Formula":"C11H14O2","MW":178.2304}
{"Name":"cis-2-nonen-1-ol","InChIKey":"NSSALFVIQPAIQK-BQYQJAHWSA-N","CID":"5364941","CAS":"22104-79-6","InChI":"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+","SMILES":"C(O)\\C=C\\CCCCCC","Formula":"C9H18O","MW":142.2406}
{"Name":"(-)-caryophyllene oxide","InChIKey":"NVEQFIOZRFFVFW-RGCMKSIDSA-N","CID":"1742210","CAS":"1139-30-6","InChI":"InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1","SMILES":"[C@@H]13[C@H](CC1(C)C)C(CC[C@H]2O[C@@]2(CC3)C)=C","Formula":"C15H24O","MW":220.354}
{"Name":"6-bromohexanoic acid","InChIKey":"NVRVNSHHLPQGCU-UHFFFAOYSA-M","CID":"20210","CAS":"4224-70-8","InChI":"InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)/p-1","SMILES":"C(CCC([O-])=O)CCBr","Formula":"C6H10BrO2","MW":194.0478}
{"Name":"isobutyl-2-methylbutyrate","InChIKey":"NWZQCEQAPBRMFX-UHFFFAOYSA-N","CID":"102820","CAS":"2445-67-2","InChI":"InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3","SMILES":"C(OC(C(CC)C)=O)C(C)C","Formula":"C9H18O2","MW":158.24}
{"Name":"methyl 2-methylbutyrate","InChIKey":"OCWLYWIFNDCWRZ-UHFFFAOYSA-N","CID":"13357","CAS":"868-57-5","InChI":"InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3","SMILES":"C(C(C(OC)=O)C)C","Formula":"C6H12O2","MW":116.1596}
{"Name":"propyl benzene","InChIKey":"ODLMAHJVESYWTB-UHFFFAOYSA-N","CID":"7668","CAS":"103-65-1","InChI":"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3","SMILES":"C1=C(C=CC=C1)CCC","Formula":"C9H12","MW":120.1938}
{"Name":"1,3,5-trimethylcyclohexane","InChIKey":"ODNRTOSCFYDTKF-UHFFFAOYSA-N","CID":"35364","CAS":"1839-63-0","InChI":"InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3","SMILES":"CC1CC(CC(C1)C)C","Formula":"C9H18","MW":126.2412}
{"Class":"terpenes","Name":"alpha-phellandrene","InChIKey":"OGLDWXZKYODSOB-SNVBAGLBSA-N","CID":"442482","CAS":"99-83-2","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1","SMILES":"[C@@H]1(C(C)C)C=CC(=CC1)C","Formula":"C10H16","MW":136.2364}
{"Name":"(R)-6-methyl-5-hepten-2-ol","InChIKey":"OHEFFKYYKJVVOX-MRVPVSSYSA-N","CID":"6971128","CAS":"58917-27-4","InChI":"InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m1/s1","SMILES":"[C@H](O)(CCC=C(C)C)C","Formula":"C8H16O","MW":128.2138}
{"Name":"(S)-6-methyl-5-hepten-2-ol","InChIKey":"OHEFFKYYKJVVOX-QMMMGPOBSA-N","CID":"6971127","CAS":"58917-26-3","InChI":"InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m0/s1","SMILES":"[C@@H](O)(CCC=C(C)C)C","Formula":"C8H16O","MW":128.2138}
{"Name":"(+-)-6-methyl-5-hepten-2-ol","InChIKey":"OHEFFKYYKJVVOX-UHFFFAOYSA-N","CID":"20745","CAS":"1569-60-4","InChI":"InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3","SMILES":"C(C=C(C)C)CC(C)O","Formula":"C8H16O","MW":128.2138}
{"Name":"2,5-hexanedione","InChIKey":"OJVAMHKKJGICOG-UHFFFAOYSA-N","CID":"8035","CAS":"110-13-4","InChI":"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3","SMILES":"C(C(C)=O)CC(C)=O","Formula":"C6H10O2","MW":114.1438}
{"Name":"iodoform","InChIKey":"OKJPEAGHQZHRQV-UHFFFAOYSA-N","CID":"6374","CAS":"75-47-8","InChI":"InChI=1S/CHI3/c2-1(3)4/h1H","SMILES":"C(I)(I)I","Formula":"CHI3","MW":393.7324}
{"Name":"galaxolide","InChIKey":"ONKNPOPIGWHAQC-UHFFFAOYSA-N","CID":"91497","CAS":"1222-05-5","InChI":"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3","SMILES":"C2=C1COCC(C1=CC3=C2C(C(C)C3(C)C)(C)C)C","Formula":"C18H26O","MW":258.4028}
{"Name":"beta-elemene","InChIKey":"OPFTUNCRGUEPRZ-UHFFFAOYSA-N","CID":"10583","CAS":"33880-83-0","InChI":"InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3","SMILES":"CC1(CCC(CC1C(=C)C)C(=C)C)C=C","Formula":"C15H24","MW":204.3546}
{"Name":"cis-3-hexenyl isobutyrate","InChIKey":"OSMAJVWUIUORGC-WAYWQWQTSA-N","CID":"5352539","CAS":"41519-23-7","InChI":"InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-","SMILES":"C(OC(C(C)C)=O)C\\C=C/CC","Formula":"C10H18O2","MW":170.251}
{"Name":"butyl 2-methylbutyrate","InChIKey":"OTKQNSSMCDLVQV-UHFFFAOYSA-N","CID":"61812","CAS":"15706-73-7","InChI":"InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3","SMILES":"C(OC(=O)C(CC)C)CCC","Formula":"C9H18O2","MW":158.24}
{"Name":"l-tyrosine","InChIKey":"OUYCCCASQSFEME-UHFFFAOYSA-N","CID":"1153","CAS":"60-18-4","InChI":"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","SMILES":"C1=CC(=CC=C1CC(C(O)=O)N)O","Formula":"C9H11NO3","MW":181.1908}
{"Name":"maritima","InChIKey":"OVJCOXQJBRJIRJ-OVCLIPMQSA-N","CID":"6441026","CAS":"38462-23-6","InChI":"InChI=1S/C16H23N/c1-14(2)6-4-7-15(3)8-5-9-16-10-12-17-13-11-16/h6,8,10-13H,4-5,7,9H2,1-3H3/b15-8+","SMILES":"C1=CN=CC=C1CC\\C=C(\\CCC=C(C)C)C","Formula":"C16H23N","MW":229.3644}
{"Name":"trans-2-hexenyl butyrate","InChIKey":"PCGACKLJNBBQGM-VOTSOKGWSA-N","CID":"5352461","CAS":"53398-83-7","InChI":"InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+","SMILES":"C(C(OC\\C=C\\CCC)=O)CC","Formula":"C10H18O2","MW":170.251}
{"Name":"(+)-longifolene","InChIKey":"PDSNLYSELAIEBU-UHFFFAOYSA-N","CID":"289151","CAS":"475-20-7","InChI":"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3","SMILES":"CC1(C2C3C(CCC1)(C)C(C2CC3)=C)C","Formula":"C15H24","MW":204.3546}
{"Name":"undecanoic -gamma-lactone","InChIKey":"PHXATPHONSXBIL-JTQLQIEISA-N","CID":"441644","CAS":"104-67-6","InChI":"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1","SMILES":"[C@H]1(OC(CC1)=O)CCCCCCC","Formula":"C11H20O2","MW":184.2778}
{"Name":"ethylenediamine","InChIKey":"PIICEJLVQHRZGT-UHFFFAOYSA-N","CID":"3301","CAS":"107-15-3","InChI":"InChI=1S/C2H8N2/c3-1-2-4/h1-4H2","SMILES":"C(CN)N","Formula":"C2H8N2","MW":60.0986}
{"Name":"ethylene glycol butyl ether","InChIKey":"POAOYUHQDCAZBD-UHFFFAOYSA-N","CID":"8133","CAS":"111-76-2","InChI":"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3","SMILES":"C(OCCO)CCC","Formula":"C6H14O2","MW":118.1754}
{"Name":"tetracosane","InChIKey":"POOSGDOYLQNASK-UHFFFAOYSA-N","CID":"12592","CAS":"646-31-1","InChI":"InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3","SMILES":"C(CCCC)CCCCCCCCCCCCCCCCCCC","Formula":"C24H50","MW":338.659}
{"Name":"dodecanoic acid","InChIKey":"POULHZVOKOAJMA-UHFFFAOYSA-N","CID":"3893","CAS":"143-07-7","InChI":"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)","SMILES":"C(C(O)=O)CCCCCCCCCC","Formula":"C12H24O2","MW":200.3204}
{"Name":"styrene","InChIKey":"PPBRXRYQALVLMV-UHFFFAOYSA-N","CID":"7501","CAS":"100-42-5","InChI":"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2","SMILES":"C1=CC=CC=C1C=C","Formula":"C8H8","MW":104.1512}
{"Class":"acids","Name":"caffeic acid","InChIKey":"QAIPRVGONGVQAS-RQOWECAXSA-N","CID":"1549111","CAS":"331-39-5","InChI":"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-","SMILES":"C1=C(O)C(=CC=C1\\C=C/C(=O)O)O","Formula":"C9H8O4","MW":180.1598}
{"Name":"4-methyl-2-pentenoic acid","InChIKey":"QAOXMQCWUWZZNC-ONEGZZNKSA-M","CID":"6930847","CAS":"10321-71-8","InChI":"InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/p-1/b4-3+","SMILES":"CC(C)\\C=C\\C([O-])=O","Formula":"C6H9O2","MW":113.1359}
{"Name":"bromobenzene","InChIKey":"QARVLSVVCXYDNA-UHFFFAOYSA-N","CID":"7961","CAS":"108-86-1","InChI":"InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H","SMILES":"C1=C(C=CC=C1)Br","Formula":"C6H5Br","MW":157.0095}
{"Class":"aromatics","Name":"2-phenoxyethanol","InChIKey":"QCDWFXQBSFUVSP-UHFFFAOYSA-N","CID":"31236","CAS":"122-99-6","InChI":"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2","SMILES":"C1=CC=CC(=C1)OCCO","Formula":"C8H10O2","MW":138.1658}
{"Class":"terpenes","Name":"valencene","InChIKey":"QEBNYNLSCGVZOH-UHFFFAOYSA-N","CID":"288227","CAS":"4630-07-3","InChI":"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3","SMILES":"CC12C(=CCCC1C)CCC(C2)C(C)=C","Formula":"C15H24","MW":204.3546}
{"Name":"stearic acid","InChIKey":"QIQXTHQIDYTFRH-UHFFFAOYSA-N","CID":"5281","CAS":"57-11-4","InChI":"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)","SMILES":"C(CCCCCCCCCCC)CCCCCC(=O)O","Formula":"C18H36O2","MW":284.4812}
{"Name":"dihydro-beta-ionone","InChIKey":"QJJDNZGPQDGNDX-UHFFFAOYSA-N","CID":"519382","CAS":"17283-81-7","InChI":"InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3","SMILES":"C(C1=C(CCCC1(C)C)C)CC(=O)C","Formula":"C13H22O","MW":194.3162}
{"Name":"2-cyclohexylethanol","InChIKey":"QJQZRLXDLORINA-UHFFFAOYSA-N","CID":"20508","CAS":"4442-79-9","InChI":"InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2","SMILES":"C(C1CCCCC1)CO","Formula":"C8H16O","MW":128.2138}
{"Class":"aromatics","Name":"n-pentyl benzoate","InChIKey":"QKNZNUNCDJZTCH-UHFFFAOYSA-N","CID":"16296","CAS":"2049-96-9","InChI":"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3","SMILES":"C1=C(C(OCCCCC)=O)C=CC=C1","Formula":"C12H16O2","MW":192.2572}
{"Name":"2-methyl-1-butanol","InChIKey":"QPRQEDXDYOZYLA-UHFFFAOYSA-N","CID":"8723","CAS":"137-32-6","InChI":"InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3","SMILES":"C(C)C(CO)C","Formula":"C5H12O","MW":88.1492}
{"Name":"3-propyltoluene","InChIKey":"QUEBYVKXYIKVSO-UHFFFAOYSA-N","CID":"14092","CAS":"1074-43-7","InChI":"InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3","SMILES":"C1=C(C=C(C=C1)CCC)C","Formula":"C10H14","MW":134.2206}
{"Name":"methyl oleate","InChIKey":"QYDYPVFESGNLHU-ZHACJKMWSA-N","CID":"5280590","CAS":"112-62-9","InChI":"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+","SMILES":"C(CC\\C=C\\CCCCCCCC)CCCCC(OC)=O","Formula":"C19H36O2","MW":296.4922}
{"Name":"1-pentadecanol","InChIKey":"REIUXOLGHVXAEO-UHFFFAOYSA-N","CID":"12397","CAS":"629-76-5","InChI":"InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3","SMILES":"C(CCCCCCCO)CCCCCCC","Formula":"C15H32O","MW":228.4172}
{"Name":"o-dichlorobenzene","InChIKey":"RFFLAFLAYFXFSW-UHFFFAOYSA-N","CID":"7239","CAS":"95-50-1","InChI":"InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H","SMILES":"C1=C(C(=CC=C1)Cl)Cl","Formula":"C6H4Cl2","MW":147.0036}
{"Name":"cis-3-hexenyl hexanoate","InChIKey":"RGACQXBDYBCJCY-ALCCZGGFSA-N","CID":"5352543","CAS":"31501-11-8","InChI":"InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-","SMILES":"C(C(OCC\\C=C/CC)=O)CCCC","Formula":"C12H22O2","MW":198.3046}
{"Name":"isobutyl butyrate","InChIKey":"RGFNRWTWDWVHDD-UHFFFAOYSA-N","CID":"10885","CAS":"539-90-2","InChI":"InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3","SMILES":"C(C)CC(=O)OCC(C)C","Formula":"C8H16O2","MW":144.2132}
{"Name":"Z-11-hexadecen-1-ol","InChIKey":"RHVMNRHQWXIJIS-WAYWQWQTSA-N","CID":"5283305","CAS":"56683-54-6","InChI":"InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-","SMILES":"C(CCC\\C=C/CCCC)CCCCCCO","Formula":"C16H32O","MW":240.4282}
{"Name":"isoprene","InChIKey":"RRHGJUQNOFWUDK-UHFFFAOYSA-N","CID":"6557","CAS":"78-79-5","InChI":"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3","SMILES":"CC(C=C)=C","Formula":"C5H8","MW":68.1182}
{"Name":"undecane","InChIKey":"RSJKGSCJYJTIGS-UHFFFAOYSA-N","CID":"14257","CAS":"1120-21-4","InChI":"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3","SMILES":"C(C)CCCCCCCCC","Formula":"C11H24","MW":156.3106}
{"Name":"3-nitrophenol","InChIKey":"RTZZCYNQPHTPPL-UHFFFAOYSA-N","CID":"11137","CAS":"554-84-7","InChI":"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H","SMILES":"C1=C(C=CC=C1O)[N+](=O)[O-]","Formula":"C6H5NO3","MW":139.1104}
{"Name":"cumene","InChIKey":"RWGFKTVRMDUZSP-UHFFFAOYSA-N","CID":"7406","CAS":"98-82-8","InChI":"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3","SMILES":"C1=C(C=CC=C1)C(C)C","Formula":"C9H12","MW":120.1938}
{"Name":"isobutyl isobutyrate","InChIKey":"RXGUIWHIADMCFC-UHFFFAOYSA-N","CID":"7351","CAS":"97-85-8","InChI":"InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3","SMILES":"C(OC(C(C)C)=O)C(C)C","Formula":"C8H16O2","MW":144.2132}
{"Name":"1-methyl-2-pyrrolidinone","InChIKey":"SECXISVLQFMRJM-UHFFFAOYSA-N","CID":"13387","CAS":"872-50-4","InChI":"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3","SMILES":"CN1CCCC1=O","Formula":"C5H9NO","MW":99.1322}
{"Class":"aromatics","Name":"benzyl benzoate","InChIKey":"SESFRYSPDFLNCH-UHFFFAOYSA-N","CID":"2345","CAS":"120-51-4","InChI":"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2","SMILES":"C1=C(C=CC=C1)C(OCC2=CC=CC=C2)=O","Formula":"C14H12O2","MW":212.2476}
{"Name":"2-methylnonane","InChIKey":"SGVYKUFIHHTIFL-UHFFFAOYSA-N","CID":"13379","CAS":"871-83-0","InChI":"InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3","SMILES":"C(C)CCCCCC(C)C","Formula":"C10H22","MW":142.2838}
{"Name":"l-(-)-nicotine","InChIKey":"SNICXCGAKADSCV-JTQLQIEISA-N","CID":"89594","CAS":"54-11-5","InChI":"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","SMILES":"[C@H]2(C1=CN=CC=C1)N(CCC2)C","Formula":"C10H14N2","MW":162.234}
{"Name":"dodecane","InChIKey":"SNRUBQQJIBEYMU-UHFFFAOYSA-N","CID":"8182","CAS":"112-40-3","InChI":"InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3","SMILES":"C(CCCCCC)CCCCC","Formula":"C12H26","MW":170.3374}
{"Name":"3-methyl-2-butenyl butanoate","InChIKey":"SQIPCPAQCPMJFW-UHFFFAOYSA-N","CID":"530923","CAS":"71820-56-9","InChI":"InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h6H,4-5,7H2,1-3H3","SMILES":"C(OC(=O)CCC)C=C(C)C","Formula":"C9H16O2","MW":156.2242}
{"Name":"furan-3-methanol","InChIKey":"STJIISDMSMJQQK-UHFFFAOYSA-N","CID":"20449","CAS":"4412-91-3","InChI":"InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2","SMILES":"C1=COC=C1CO","Formula":"C5H6O2","MW":98.1012}
{"Name":"4-hydroxy-4-methyl-2-pentanone","InChIKey":"SWXVUIWOUIDPGS-UHFFFAOYSA-N","CID":"31256","CAS":"123-42-2","InChI":"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3","SMILES":"C(C(C)=O)C(C)(O)C","Formula":"C6H12O2","MW":116.1596}
{"Name":"cyclodecanone","InChIKey":"SXOZDDAFVJANJP-UHFFFAOYSA-N","CID":"73918","CAS":"1502-06-3","InChI":"InChI=1S/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-9H2","SMILES":"O=C1CCCCCCCCC1","Formula":"C10H18O","MW":154.2516}
{"Name":"3-methyl-2-butanone","InChIKey":"SYBYTAAJFKOIEJ-UHFFFAOYSA-N","CID":"11251","CAS":"563-80-4","InChI":"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3","SMILES":"CC(=O)C(C)C","Formula":"C5H10O","MW":86.1334}
{"Class":"aromatics","Name":"4-methyl-2-nitrophenol","InChIKey":"SYDNSSSQVSOXTN-UHFFFAOYSA-N","CID":"8391","CAS":"119-33-5","InChI":"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3","SMILES":"C1=C(C=CC(=C1[N+]([O-])=O)O)C","Formula":"C7H7NO3","MW":153.1372}
{"Name":"myristic acid","InChIKey":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","CID":"11005","CAS":"544-63-8","InChI":"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)","SMILES":"C(CCCCCCCC)CCCCC(O)=O","Formula":"C14H28O2","MW":228.374}
{"Name":"ethyl 2-aminobenzoate","InChIKey":"TWLLPUMZVVGILS-UHFFFAOYSA-N","CID":"6877","CAS":"87-25-2","InChI":"InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3","SMILES":"C1=CC=CC(=C1C(OCC)=O)N","Formula":"C9H11NO2","MW":165.1914}
{"Name":"isoamyl valerate","InChIKey":"UBLAMKHIFZBBSS-UHFFFAOYSA-N","CID":"74901","CAS":"2050-09-1","InChI":"InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3","SMILES":"C(C(OCCC(C)C)=O)CCC","Formula":"C10H20O2","MW":172.2668}
{"Name":"2-dimethylaminoethanol","InChIKey":"UEEJHVSXFDXPFK-UHFFFAOYSA-N","CID":"7902","CAS":"108-01-0","InChI":"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3","SMILES":"C(N(C)C)CO","Formula":"C4H11NO","MW":89.137}
{"Name":"naphthalene","InChIKey":"UFWIBTONFRDIAS-UHFFFAOYSA-N","CID":"931","CAS":"91-20-3","InChI":"InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H","SMILES":"C1=C2C(=CC=C1)C=CC=C2","Formula":"C10H8","MW":128.1732}
{"Name":"2-methyl-cis-2-butenoic acid","InChIKey":"UIERETOOQGIECD-ARJAWSKDSA-N","CID":"643915","CAS":"565-63-9","InChI":"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-","SMILES":"C\\C(C(=O)O)=C\\C","Formula":"C5H8O2","MW":100.117}
{"Name":"trans-2-methyl-2-butenoic acid","InChIKey":"UIERETOOQGIECD-ONEGZZNKSA-N","CID":"125468","CAS":"80-59-1","InChI":"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+","SMILES":"C\\C(C(O)=O)=C/C","Formula":"C5H8O2","MW":100.117}
{"Name":"3-pentenoic acid","InChIKey":"UIUWNILCHFBLEQ-NSCUHMNNSA-N","CID":"5282706","CAS":"5204-64-8","InChI":"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+","SMILES":"C(C(O)=O)/C=C/C","Formula":"C5H8O2","MW":100.117}
{"Name":"isopropyl laurate","InChIKey":"UJPPXNXOEVDSRW-UHFFFAOYSA-N","CID":"25068","CAS":"10233-13-3","InChI":"InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3","SMILES":"C(C)CCCCCCCCCC(OC(C)C)=O","Formula":"C15H30O2","MW":242.4008}
{"Name":"2-ethylbutyraldehyde","InChIKey":"UNNGUFMVYQJGTD-UHFFFAOYSA-N","CID":"7359","CAS":"97-96-1","InChI":"InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3","SMILES":"C(C(CC)C=O)C","Formula":"C6H12O","MW":100.1602}
{"Name":"decahydro-2-naphthol","InChIKey":"UPMAOXLCTXPPAG-UHFFFAOYSA-N","CID":"13216","CAS":"825-51-4","InChI":"InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2","SMILES":"C1C2C(CCC1O)CCCC2","Formula":"C10H18O","MW":154.2516}
{"Name":"cyclounedecanone","InChIKey":"UPOSSYJVWXLPTA-UHFFFAOYSA-N","CID":"13420","CAS":"878-13-7","InChI":"InChI=1S/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2","SMILES":"O=C1CCCCCCCCCC1","Formula":"C11H20O","MW":168.2784}
{"Name":"n-caproic acid trans-2-hexen-1-yl ester","InChIKey":"UQPLEMTXCSYMEK-VQHVLOKHSA-N","CID":"5352973","CAS":"53398-86-0","InChI":"InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+","SMILES":"C(OC(=O)CCCCC)\\C=C\\CCC","Formula":"C12H22O2","MW":198.3046}
{"Name":"triacetin","InChIKey":"URAYPUMNDPQOKB-UHFFFAOYSA-N","CID":"5541","CAS":"102-76-1","InChI":"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3","SMILES":"C(C(OC(=O)C)COC(C)=O)OC(C)=O","Formula":"C9H14O6","MW":218.206}
{"Name":"p-xylene anhydrous","InChIKey":"URLKBWYHVLBVBO-UHFFFAOYSA-N","CID":"7809","CAS":"106-42-3","InChI":"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3","SMILES":"C1=CC(=CC=C1C)C","Formula":"C8H10","MW":106.167}
{"Name":"thiodiacetic acid","InChIKey":"UVZICZIVKIMRNE-UHFFFAOYSA-N","CID":"31277","CAS":"123-93-3","InChI":"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","SMILES":"C(C(O)=O)SCC(O)=O","Formula":"C4H6O4S","MW":150.149}
{"Name":"isobutyl hexanoate","InChIKey":"UXUPPWPIGVTVQI-UHFFFAOYSA-N","CID":"7775","CAS":"105-79-3","InChI":"InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3","SMILES":"C(C(OCC(C)C)=O)CCCC","Formula":"C10H20O2","MW":172.2668}
{"Name":"methyl 2-aminobenzoate","InChIKey":"VAMXMNNIEUEQDV-UHFFFAOYSA-N","CID":"8635","CAS":"134-20-3","InChI":"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3","SMILES":"C1=CC=C(C(=C1)C(OC)=O)N","Formula":"C8H9NO2","MW":151.1646}
{"Name":"5-methyl-5-hexen-2-one","InChIKey":"VBCIOOKAKHGVMI-UHFFFAOYSA-N","CID":"228604","CAS":"3240-09-3","InChI":"InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3","SMILES":"C(CC(C)=O)C(C)=C","Formula":"C7H12O","MW":112.1712}
{"Name":"cis-5-octen-1-ol","InChIKey":"VDHRTASWKDTLER-ARJAWSKDSA-N","CID":"5352837","CAS":"64275-73-6","InChI":"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3-","SMILES":"C(C\\C=C/CC)CCO","Formula":"C8H16O","MW":128.2138}
{"Name":"isoamyl 2-methylbutyrate","InChIKey":"VGIRHYHLQKDEPP-UHFFFAOYSA-N","CID":"520326","CAS":"27625-35-0","InChI":"InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3","SMILES":"C(C)C(C(OCCC(C)C)=O)C","Formula":"C10H20O2","MW":172.2668}
{"Class":"aromatics","Name":"4-ethylresorcinol","InChIKey":"VGMJYYDKPUPTID-UHFFFAOYSA-N","CID":"17927","CAS":"2896-60-8","InChI":"InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3","SMILES":"C1=CC(=CC(=C1CC)O)O","Formula":"C8H10O2","MW":138.1658}
{"Name":"benzyl propionate","InChIKey":"VHOMAPWVLKRQAZ-UHFFFAOYSA-N","CID":"31219","CAS":"122-63-4","InChI":"InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3","SMILES":"C1=C(COC(CC)=O)C=CC=C1","Formula":"C10H12O2","MW":164.2036}
{"Name":"(-)-a-copaene","InChIKey":"VLXDPFLIRFYIME-ZPWMNFGTSA-N","CID":"442355","CAS":"3856-25-5","InChI":"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m1/s1","SMILES":"[C@@]13(C2C(=CCC1C2C(CC3)C(C)C)C)C","Formula":"C15H24","MW":204.3546}
{"Class":"aromatics","Name":"benzyl butyrate","InChIKey":"VONGZNXBKCOUHB-UHFFFAOYSA-N","CID":"7650","CAS":"103-37-7","InChI":"InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3","SMILES":"C1=C(C=CC=C1)COC(CCC)=O","Formula":"C11H14O2","MW":178.2304}
{"Name":"(R)-(-)-1-octen-3-ol","InChIKey":"VSMOENVRRABVKN-QMMMGPOBSA-N","CID":"6992244","CAS":"3687-48-7","InChI":"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1","SMILES":"[C@H](O)(C=C)CCCCC","Formula":"C8H16O","MW":128.2138}
{"Name":"p-toluquinone","InChIKey":"VTWDKFNVVLAELH-UHFFFAOYSA-N","CID":"11122","CAS":"553-97-9","InChI":"InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3","SMILES":"CC1=CC(=O)C=CC1=O","Formula":"C7H6O2","MW":122.1232}
{"Name":"2,3-dimethyl heptane","InChIKey":"WBRFDUJXCLCKPX-UHFFFAOYSA-N","CID":"26375","CAS":"3074-71-3","InChI":"InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3","SMILES":"C(C(C(C)C)C)CCC","Formula":"C9H20","MW":128.257}
{"Name":"1,4-butanediol","InChIKey":"WERYXYBDKMZEQL-UHFFFAOYSA-N","CID":"8064","CAS":"110-63-4","InChI":"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2","SMILES":"C(CCO)CO","Formula":"C4H10O2","MW":90.1218}
{"Name":"cis-2-penten-1-yl acetate","InChIKey":"WGGJTPQHVFOGPN-PLNGDYQASA-N","CID":"5363400","CAS":"42125-10-0","InChI":"InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h4-5H,3,6H2,1-2H3/b5-4-","SMILES":"C(OC(=O)C)\\C=C/CC","Formula":"C7H12O2","MW":128.1706}
{"Name":"propylamine","InChIKey":"WGYKZJWCGVVSQN-UHFFFAOYSA-N","CID":"7852","CAS":"107-10-8","InChI":"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3","SMILES":"C(CC)N","Formula":"C3H9N","MW":59.1108}
{"Name":"6,10,14-trimethyl-2-pentadecanone","InChIKey":"WHWDWIHXSPCOKZ-UHFFFAOYSA-N","CID":"10408","CAS":"502-69-2","InChI":"InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3","SMILES":"C(C(CCCC(C)C)C)CCC(CCCC(C)=O)C","Formula":"C18H36O","MW":268.4818}
{"Name":"(+-)-2-methylbutyric acid","InChIKey":"WLAMNBDJUVNPJU-UHFFFAOYSA-N","CID":"8314","CAS":"116-53-0","InChI":"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)","SMILES":"C(C(C(O)=O)C)C","Formula":"C5H10O2","MW":102.1328}
{"Class":"aromatics","Name":"phenylacetaldehyde dimethyl acetal","InChIKey":"WNJSKZBEWNVKGU-UHFFFAOYSA-N","CID":"60995","CAS":"101-48-4","InChI":"InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3","SMILES":"C1=C(CC(OC)OC)C=CC=C1","Formula":"C10H14O2","MW":166.2194}
{"Name":"5-bromovaleric acid","InChIKey":"WNXNUPJZWYOKMW-UHFFFAOYSA-N","CID":"16368","CAS":"2067-33-6","InChI":"InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)","SMILES":"C(CCCC(O)=O)Br","Formula":"C5H9BrO2","MW":181.0289}
{"Name":"dimethyl disulfide","InChIKey":"WQOXQRCZOLPYPM-UHFFFAOYSA-N","CID":"12232","CAS":"624-92-0","InChI":"InChI=1S/C2H6S2/c1-3-4-2/h1-2H3","SMILES":"CSSC","Formula":"C2H6S2","MW":94.1894}
{"Name":"amyl hexanoate","InChIKey":"WRFZKAGPPQGDDQ-UHFFFAOYSA-N","CID":"10886","CAS":"540-07-8","InChI":"InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3","SMILES":"C(C)CCCOC(=O)CCCCC","Formula":"C11H22O2","MW":186.2936}
{"Name":"(+)-limonene oxide","InChIKey":"CCEFMUBVSUDRLG-XNWIYYODSA-N","CID":"441245","CAS":"203719-54-4","InChI":"InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1","SMILES":"[C@@H]2(CC1OC1(CC2)C)C(=C)C","Formula":"C10H16O","MW":152.2358}
{"Name":"(+)-nootkatone","InChIKey":"WTOYNNBCKUYIKC-JMSVASOKSA-N","CID":"1268142","CAS":"4674-50-4","InChI":"InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1","SMILES":"[C@]12(C(=CC(=O)C[C@H]1C)CC[C@H](C2)C(=C)C)C","Formula":"C15H22O","MW":218.3382}
{"Name":"methyl linoleate","InChIKey":"WTTJVINHCBCLGX-NQLNTKRDSA-N","CID":"5284421","CAS":"112-63-0","InChI":"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-","SMILES":"C(C(OC)=O)CCCCCC\\C=C/C/C=C\\CCCCC","Formula":"C19H34O2","MW":294.4764}
{"Name":"musk ketone","InChIKey":"WXCMHFPAUCOJIG-UHFFFAOYSA-N","CID":"6669","CAS":"81-14-1","InChI":"InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3","SMILES":"CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)C(C)=O)C)[N+](=O)[O-])(C)C","Formula":"C14H18N2O5","MW":294.3066}
{"Class":"aromatics","Name":"m-cymene","InChIKey":"XCYJPXQACVEIOS-UHFFFAOYSA-N","CID":"10812","CAS":"535-77-3","InChI":"InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3","SMILES":"C1=C(C=CC=C1C)C(C)C","Formula":"C10H14","MW":134.2206}
{"Name":"methyl trans-3-hexenoate","InChIKey":"XEAIHUDTEINXFG-SNAWJCMRSA-N","CID":"5362782","CAS":"2396-78-3","InChI":"InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+","SMILES":"C(C(OC)=O)\\C=C\\CC","Formula":"C7H12O2","MW":128.1706}
{"Name":"1-tridecanol","InChIKey":"XFRVVPUIAFSTFO-UHFFFAOYSA-N","CID":"8207","CAS":"112-70-9","InChI":"InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3","SMILES":"C(C)CCCCCCCCCCCO","Formula":"C13H28O","MW":200.3636}
{"Name":"isoamyl isovalerate","InChIKey":"XINCECQTMHSORG-UHFFFAOYSA-N","CID":"12613","CAS":"659-70-1","InChI":"InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3","SMILES":"C(C(OCCC(C)C)=O)C(C)C","Formula":"C10H20O2","MW":172.2668}
{"Name":"cis-3-hexenyl formate","InChIKey":"XJHQVZQZUGLZLS-ARJAWSKDSA-N","CID":"5365587","CAS":"33467-73-1","InChI":"InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-","SMILES":"C(\\C=C/CC)COC=O","Formula":"C7H12O2","MW":128.1706}
{"Name":"taurine","InChIKey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","CID":"1123","CAS":"107-35-7","InChI":"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)","SMILES":"C(N)C[S](=O)(=O)O","Formula":"C2H7NO3S","MW":125.1422}
{"Name":"hexenyl-cis-3-valerate","InChIKey":"XPFTVTFOOTVHIA-FNORWQNLSA-N","CID":"5352976","CAS":"35852-46-1","InChI":"InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5+","SMILES":"C(C(OCC\\C=C\\CC)=O)CCC","Formula":"C11H20O2","MW":184.2778}
{"Class":"alcohol","Name":"furfuryl alcohol","InChIKey":"XPFVYQJUAUNWIW-UHFFFAOYSA-N","CID":"7361","CAS":"98-00-0","InChI":"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2","SMILES":"C1=C(OC=C1)CO","Formula":"C5H6O2","MW":98.1012}
{"Class":"aromatics","Name":"butyl benzoate","InChIKey":"XSIFPSYPOVKYCO-UHFFFAOYSA-N","CID":"8698","CAS":"136-60-7","InChI":"InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3","SMILES":"C1=C(C(OCCCC)=O)C=CC=C1","Formula":"C11H14O2","MW":178.2304}
{"Name":"isopropyl palmitate","InChIKey":"XUGNVMKQXJXZCD-UHFFFAOYSA-N","CID":"8907","CAS":"142-91-6","InChI":"InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3","SMILES":"C(CCC(OC(C)C)=O)CCCCCCCCCCCC","Formula":"C19H38O2","MW":298.508}
{"Name":"d-valerolactam","InChIKey":"XUWHAWMETYGRKB-UHFFFAOYSA-N","CID":"12665","CAS":"675-20-7","InChI":"InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)","SMILES":"O=C1CCCCN1","Formula":"C5H9NO","MW":99.1322}
{"Name":"3-hexenoic acid, (3z)-","InChIKey":"XXHDAWYDNSXJQM-ARJAWSKDSA-N","CID":"5355152","CAS":"1775-43-5","InChI":"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-","SMILES":"C(C(O)=O)\\C=C/CC","Formula":"C6H10O2","MW":114.1438}
{"Name":"trans-3-hexenoic acid","InChIKey":"XXHDAWYDNSXJQM-ONEGZZNKSA-N","CID":"5282708","CAS":"1577-18-0","InChI":"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+","SMILES":"C(\\C=C\\CC)C(O)=O","Formula":"C6H10O2","MW":114.1438}
{"Name":"tripropylamine","InChIKey":"YFTHZRPMJXBUME-UHFFFAOYSA-N","CID":"7616","CAS":"102-69-2","InChI":"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3","SMILES":"C(C)CN(CCC)CCC","Formula":"C9H21N","MW":143.2716}
{"Class":"terpenes","Name":"gamma-terpinene","InChIKey":"YKFLAYDHMOASIY-UHFFFAOYSA-N","CID":"7461","CAS":"99-85-4","InChI":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3","SMILES":"CC(C1=CCC(=CC1)C)C","Formula":"C10H16","MW":136.2364}
{"Name":"pentacosane","InChIKey":"YKNWIILGEFFOPE-UHFFFAOYSA-N","CID":"12406","CAS":"629-99-2","InChI":"InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3","SMILES":"C(CCCCCCCCCCCC)CCCCCCCCCCCC","Formula":"C25H52","MW":352.6858}
{"Name":"dichloromethane","InChIKey":"YMWUJEATGCHHMB-UHFFFAOYSA-N","CID":"6344","CAS":"1975-09-02","InChI":"InChI=1S/CH2Cl2/c2-1-3/h1H2","SMILES":"C(Cl)Cl","Formula":"CH2Cl2","MW":84.9328}
{"Name":"5-methylindole","InChIKey":"YPKBCLZFIYBSHK-UHFFFAOYSA-N","CID":"11978","CAS":"614-96-0","InChI":"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3","SMILES":"C1=C2C(=CC=C1C)[NH]C=C2","Formula":"C9H9N","MW":131.1768}
{"Name":"acetylacetone","InChIKey":"YRKCREAYFQTBPV-UHFFFAOYSA-N","CID":"31261","CAS":"123-54-6","InChI":"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3","SMILES":"C(C(C)=O)C(C)=O","Formula":"C5H8O2","MW":100.117}
{"Name":"6-pentadecanone","InChIKey":"YSHXMTRDMDYAEC-UHFFFAOYSA-N","CID":"70476","CAS":"1001-45-2","InChI":"InChI=1S/C15H30O/c1-3-5-7-8-9-10-12-14-15(16)13-11-6-4-2/h3-14H2,1-2H3","SMILES":"C(C)CCCC(CCCCCCCCC)=O","Formula":"C15H30O","MW":226.4014}
{"Name":"vertenol-iso-butyrate","InChIKey":"YSJHMPXIMIOXGU-UHFFFAOYSA-N","CID":"173535","CAS":"76649-23-5","InChI":"InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3","SMILES":"C(OC(C(C)C)=O)C=C(C)C","Formula":"C9H16O2","MW":156.2242}
{"Name":"(-)-carvenyl acetate","InChIKey":"YTHRBOFHFYZBRJ-UHFFFAOYSA-N","CID":"7335","CAS":"97-42-7","InChI":"InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3","SMILES":"CC1=CCC(CC1OC(=O)C)C(=C)C","Formula":"C12H18O2","MW":194.273}
{"Name":"dimethyl trisulfide","InChIKey":"YWHLKYXPLRWGSE-UHFFFAOYSA-N","CID":"19310","CAS":"3658-80-8","InChI":"InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3","SMILES":"CSSSC","Formula":"C2H6S3","MW":126.2494}
{"Name":"3,3-dimethylacrylic acid","InChIKey":"YYPNJNDODFVZLE-UHFFFAOYSA-N","CID":"10931","CAS":"541-47-9","InChI":"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)","SMILES":"CC(=CC(O)=O)C","Formula":"C5H8O2","MW":100.117}
{"Class":"aromatics","Name":"benzyl valerate","InChIKey":"YZJCDVRXBOPXSQ-UHFFFAOYSA-N","CID":"82584","CAS":"10361-39-4","InChI":"InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3","SMILES":"C1=C(COC(CCCC)=O)C=CC=C1","Formula":"C12H16O2","MW":192.2572}
{"Name":"methyl myristate","InChIKey":"ZAZKJZBWRNNLDS-UHFFFAOYSA-N","CID":"31284","CAS":"124-10-7","InChI":"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3","SMILES":"C(C(OC)=O)CCCCCCCCCCCC","Formula":"C15H30O2","MW":242.4008}
{"Name":"trans-3-octen-2-one","InChIKey":"ZCFOBLITZWHNNC-VOTSOKGWSA-N","CID":"5363229","CAS":"18402-82-9","InChI":"InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+","SMILES":"C(/C=C/C(C)=O)CCC","Formula":"C8H14O","MW":126.198}
{"Name":"cis-3-hexenyl butyrate","InChIKey":"ZCHOPXVYTWUHDS-WAYWQWQTSA-N","CID":"5352438","CAS":"16491-36-4","InChI":"InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-","SMILES":"C(C(OCC\\C=C/CC)=O)CC","Formula":"C10H18O2","MW":170.251}
{"Class":"aromatics","Name":"benzyl salicylate","InChIKey":"ZCTQGTTXIYCGGC-UHFFFAOYSA-N","CID":"8363","CAS":"118-58-1","InChI":"InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2","SMILES":"C2=CC=C(COC(=O)C1=CC=CC=C1O)C=C2","Formula":"C14H12O3","MW":228.247}
{"Class":"amine","Name":"skatole","InChIKey":"ZFRKQXVRDFCRJG-UHFFFAOYSA-N","CID":"6736","CAS":"83-34-1","InChI":"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3","SMILES":"C2=C(C1=CC=CC=C1[NH]2)C","Formula":"C9H9N","MW":131.1768}
{"Name":"3-ethyl toluene","InChIKey":"ZLCSFXXPPANWQY-UHFFFAOYSA-N","CID":"12100","CAS":"620-14-4","InChI":"InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3","SMILES":"C1=C(C=CC=C1C)CC","Formula":"C9H12","MW":120.1938}
{"Name":"triethylamine","InChIKey":"ZMANZCXQSJIPKH-UHFFFAOYSA-N","CID":"8471","CAS":"121-44-8","InChI":"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3","SMILES":"C(C)N(CC)CC","Formula":"C6H15N","MW":101.1912}
{"Name":"allyl isothiocyanate","InChIKey":"ZOJBYZNEUISWFT-UHFFFAOYSA-N","CID":"5971","CAS":"57-06-7","InChI":"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","SMILES":"S=C=NCC=C","Formula":"C4H5NS","MW":99.1502}
{"Name":"oleic acid","InChIKey":"ZQPPMHVWECSIRJ-MDZDMXLPSA-N","CID":"637517","CAS":"112-80-1","InChI":"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+","SMILES":"C(C(=O)O)CCCCCC\\C=C\\CCCCCCCC","Formula":"C18H34O2","MW":282.4654}
{"Name":"octacosane","InChIKey":"ZYURHZPYMFLWSH-UHFFFAOYSA-N","CID":"12408","CAS":"630-02-4","InChI":"InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3","SMILES":"C(CCCCCCCCCCCCCC)CCCCCCCCCCCCC","Formula":"C28H58","MW":394.7662}
{"Class":"aromatics","Name":"ethyl gallate","InChIKey":"VFPFQHQNJCMNBZ-UHFFFAOYSA-N","CID":"13250","CAS":"831-61-8","InChI":"InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3","SMILES":"C1=C(C(=C(C=C1C(OCC)=O)O)O)O","Formula":"C9H10O5","MW":198.175}
{"Class":"aromatics","Name":"ethyl vanillin","InChIKey":"CBOQJANXLMLOSS-UHFFFAOYSA-N","CID":"8467","CAS":"121-32-4","InChI":"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3","SMILES":"C1=C(C(=CC=C1C=O)O)OCC","Formula":"C9H10O3","MW":166.1762}
{"Class":"aromatics","Name":"quercetin","InChIKey":"REFJWTPEDVJJIY-UHFFFAOYSA-N","CID":"5280343","CAS":"117-39-5","InChI":"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H","SMILES":"C1=C(O)C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(O)C=C3)O)O","Formula":"C15H10O7","MW":302.2398}
{"Class":"aromatics","Name":"butylhydroxytoluene","InChIKey":"NLZUEZXRPGMBCV-UHFFFAOYSA-N","CID":"31404","CAS":"128-37-0","InChI":"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3","SMILES":"C1=C(C=C(C(=C1C(C)(C)C)O)C(C)(C)C)C","Formula":"C15H24O","MW":220.354}
{"Class":"aromatics","Name":"ethyl protocatechuate","InChIKey":"KBPUBCVJHFXPOC-UHFFFAOYSA-N","CID":"77547","CAS":"3943-89-3","InChI":"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3","SMILES":"C1=C(C=CC(=C1O)O)C(OCC)=O","Formula":"C9H10O4","MW":182.1756}
{"Class":"aromatics","Name":"tyrosol","InChIKey":"YCCILVSKPBXVIP-UHFFFAOYSA-N","CID":"10393","CAS":"501-94-0","InChI":"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2","SMILES":"C1=CC(=CC=C1CCO)O","Formula":"C8H10O2","MW":138.1658}
{"Class":"aromatics","Name":"phenoxyethanol","InChIKey":"XEFAJZOBODPHBG-UHFFFAOYSA-N","CID":"17848643","CAS":"56101-99-6","InChI":"InChI=1S/C8H10O2/c1-7(9)10-8-5-3-2-4-6-8/h2-7,9H,1H3","SMILES":"C1=C(OC(O)C)C=CC=C1","Formula":"C8H10O2","MW":138.1658}
{"Name":"guaiacol acetate","InChIKey":"BHJHPYFAYGAPLS-UHFFFAOYSA-N","CID":"61155","CAS":"613-70-7","InChI":"InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3","SMILES":"C1=C(C(=CC=C1)OC)OC(C)=O","Formula":"C9H10O3","MW":166.1762}
{"Name":"1,1-dimethoxyethane","InChIKey":"SPEUIVXLLWOEMJ-UHFFFAOYSA-N","CID":"10795","CAS":"534-15-6","InChI":"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3","SMILES":"CC(OC)OC","Formula":"C4H10O2","MW":90.1218}
{"Name":"1,3-propanedithiol","InChIKey":"ZJLMKPKYJBQJNH-UHFFFAOYSA-N","CID":"8013","CAS":"109-80-8","InChI":"InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2","SMILES":"C(CCS)S","Formula":"C3H8S2","MW":108.2162}
{"Name":"2,4,5-trimethylthiazole","InChIKey":"BAMPVSWRQZNDQC-UHFFFAOYSA-N","CID":"61653","CAS":"13623-11-5","InChI":"InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3","SMILES":"CC1=C(C)SC(=N1)C","Formula":"C6H9NS","MW":127.2038}
{"Name":"2-acetylthiazole","InChIKey":"MOMFXATYAINJML-UHFFFAOYSA-N","CID":"520108","CAS":"24295-03-2","InChI":"InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3","SMILES":"C1=CSC(=N1)C(C)=O","Formula":"C5H5NOS","MW":127.1606}
{"Name":"(+)-2-butanol","InChIKey":"BTANRVKWQNVYAZ-BYPYZUCNSA-N","CID":"444683","InChI":"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1","SMILES":"[C@@H](O)(CC)C","Formula":"C4H10O","MW":74.1224}
{"Name":"2-butanol","InChIKey":"BTANRVKWQNVYAZ-UHFFFAOYSA-N","CID":"6568","CAS":"4221-99-2","InChI":"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3","SMILES":"C(C(C)O)C","Formula":"C4H10O","MW":74.1224}
{"Name":"2-decanone","InChIKey":"ZAJNGDIORYACQU-UHFFFAOYSA-N","CID":"12741","CAS":"693-54-9","InChI":"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3","SMILES":"C(CCCCC)CCC(C)=O","Formula":"C10H20O","MW":156.2674}
{"Name":"2-isobutylthiazole","InChIKey":"CMPVUVUNJQERIT-UHFFFAOYSA-N","CID":"62725","CAS":"18640-74-9","InChI":"InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3","SMILES":"C1=CSC(=N1)CC(C)C","Formula":"C7H11NS","MW":141.2306}
{"Name":"2-methylcyclohexanol","InChIKey":"NDVWOBYBJYUSMF-UHFFFAOYSA-N","CID":"11418","CAS":"615-39-4","InChI":"InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3","SMILES":"CC1C(CCCC1)O","Formula":"C7H14O","MW":114.187}
{"Name":"(+)-3-heptanol","InChIKey":"RZKSECIXORKHQS-UHFFFAOYSA-N","CID":"11520","CAS":"40617-58-1","InChI":"InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3","SMILES":"C(C(CC)O)CCC","Formula":"C7H16O","MW":116.2028}
{"Name":"3-pentanone","InChIKey":"FDPIMTJIUBPUKL-UHFFFAOYSA-N","CID":"7288","CAS":"96-22-0","InChI":"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3","SMILES":"C(C(CC)=O)C","Formula":"C5H10O","MW":86.1334}
{"Name":"4,5-dimethylthiazole","InChIKey":"UWSONZCNXUSTKW-UHFFFAOYSA-N","CID":"62510","CAS":"3581-91-7","InChI":"InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3","SMILES":"C1=NC(=C(S1)C)C","Formula":"C5H7NS","MW":113.177}
{"Name":"4-methylthiazole","InChIKey":"QMHIMXFNBOYPND-UHFFFAOYSA-N","CID":"12748","CAS":"693-95-8","InChI":"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3","SMILES":"C1=C(N=CS1)C","Formula":"C4H5NS","MW":99.1502}
{"Name":"4-penten-1-ol","InChIKey":"LQAVWYMTUMSFBE-UHFFFAOYSA-N","CID":"13181","CAS":"821-09-0","InChI":"InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2","SMILES":"C(CCO)C=C","Formula":"C5H10O","MW":86.1334}
{"Name":"7-oxabicyclo[2.2.1]-heptane","InChIKey":"YPWFNLSXQIGJCK-UHFFFAOYSA-N","CID":"9234","CAS":"279-49-2","InChI":"InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2","SMILES":"C1C2OC(C1)CC2","Formula":"C6H10O","MW":98.1444}
{"Name":"benzylamine","InChIKey":"WGQKYBSKWIADBV-UHFFFAOYSA-N","CID":"7504","CAS":"100-46-9","InChI":"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2","SMILES":"C1=C(C=CC=C1)CN","Formula":"C7H9N","MW":107.1548}
{"Name":"benzyl trans-2-methyl-2-butenoate","InChIKey":"QRGSTISKDZCDHV-XCVCLJGOSA-N","CID":"250096","CAS":"37526-88-8","InChI":"InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+","SMILES":"C1=C(C=CC=C1)COC(C(=C/C)/C)=O","Formula":"C12H14O2","MW":190.2414}
{"Name":"(-)-carveol","InChIKey":"BAVONGHXFVOKBV-RGURZIINSA-N","CID":"11084068","InChI":"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10?/m0/s1","SMILES":"[C@H]1(CC(O)C(=CC1)C)C(=C)C","Formula":"C10H16O","MW":152.2358}
{"Name":"chlorobenzene","InChIKey":"MVPPADPHJFYWMZ-UHFFFAOYSA-N","CID":"7964","CAS":"68411-45-0","InChI":"InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H","SMILES":"C1=C(C=CC=C1)Cl","Formula":"C6H5Cl","MW":112.5585}
{"Name":"citral","InChIKey":"WTEVQBCEXWBHNA-UHFFFAOYSA-N","CID":"8843","InChI":"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3","SMILES":"C(C(=CC=O)C)CC=C(C)C","Formula":"C10H16O","MW":152.2358}
{"Name":"citronellyl acetate","InChIKey":"JOZKFWLRHCDGJA-UHFFFAOYSA-N","CID":"9017","CAS":"20425-54-1","InChI":"InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3","SMILES":"C(C(CCC=C(C)C)C)COC(=O)C","Formula":"C12H22O2","MW":198.3046}
{"Name":"dimethoxymethane","InChIKey":"NKDDWNXOKDWJAK-UHFFFAOYSA-N","CID":"8020","CAS":"109-87-5","InChI":"InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3","SMILES":"C(OC)OC","Formula":"C3H8O2","MW":76.095}
{"Name":"ethyl isobutyrate","InChIKey":"WDAXFOBOLVPGLV-UHFFFAOYSA-N","CID":"7342","CAS":"97-62-1","InChI":"InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3","SMILES":"C(OC(C(C)C)=O)C","Formula":"C6H12O2","MW":116.1596}
{"Name":"farnesal","InChIKey":"YHRUHBBTQZKMEX-YFVJMOTDSA-N","CID":"5280598","CAS":"19317-11-4","InChI":"InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+","SMILES":"C(\\C(=C\\C=O)C)C/C=C(/CCC=C(C)C)C","Formula":"C15H24O","MW":220.354}
{"Name":"farnesol","InChIKey":"CRDAMVZIKSXKFV-UHFFFAOYSA-N","CID":"3327","InChI":"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3","SMILES":"C(C(=CCO)C)CC=C(CCC=C(C)C)C","Formula":"C15H26O","MW":222.3698}
{"Name":"furfuryl heptanoate","InChIKey":"VZRGLBPRLIGTPE-UHFFFAOYSA-N","CID":"557223","InChI":"InChI=1S/C12H18O3/c1-2-3-4-5-8-12(13)15-10-11-7-6-9-14-11/h6-7,9H,2-5,8,10H2,1H3","SMILES":"C1=C(COC(CCCCCC)=O)OC=C1","Formula":"C12H18O3","MW":210.2724}
{"Name":"furfuryl octanoate","InChIKey":"JNIWCVWKECYDSV-UHFFFAOYSA-N","CID":"61985","CAS":"39252-03-4","InChI":"InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3","SMILES":"C1=C(COC(CCCCCCC)=O)OC=C1","Formula":"C13H20O3","MW":224.2992}
{"Name":"pentane","InChIKey":"OFBQJSOFQDEBGM-UHFFFAOYSA-N","CID":"8003","CAS":"109-66-0","InChI":"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3","SMILES":"C(C)CCC","Formula":"C5H12","MW":72.1498}
{"Name":"(R)-(+)-citronellal","InChIKey":"NEHNMFOYXAPHSD-SNVBAGLBSA-N","CID":"75427","CAS":"106-23-0","InChI":"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1","SMILES":"[C@H](CC=O)(CCC=C(C)C)C","Formula":"C10H18O","MW":154.2516}
{"Name":"thiazole","InChIKey":"FZWLAAWBMGSTSO-UHFFFAOYSA-N","CID":"9256","CAS":"288-47-1","InChI":"InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H","SMILES":"C1=NC=CS1","Formula":"C3H3NS","MW":85.1234}
{"Name":"xylenes","InChIKey":"UERBALMVMSYIMI-UHFFFAOYSA-N","CID":"16211355","InChI":"InChI=1S/4C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8/h3*3-6H,1-2H3;3-7H,2H2,1H3","SMILES":"C1=CC=CC(=C1C)C.C2=C(C=CC=C2C)C.C3=C(C=CC(=C3)C)C.C(C4=CC=CC=C4)C","Formula":"C32H40","MW":424.668}
{"Name":"beta-citronellol","InChIKey":"QMVPMAAFGQKVCJ-UHFFFAOYSA-N","CID":"8842","CAS":"141-25-3","InChI":"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3","SMILES":"C(C(CCO)C)CC=C(C)C","Formula":"C10H20O","MW":156.2674}
{"Name":"tridecane","InChIKey":"IIYFAKIEWZDVMP-UHFFFAOYSA-N","CID":"12388","CAS":"629-50-5","InChI":"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3","SMILES":"C(CCCCCC)CCCCCC","Formula":"C13H28","MW":184.3642}
{"Name":"pentadecane","InChIKey":"YCOZIPAWZNQLMR-UHFFFAOYSA-N","CID":"12391","CAS":"629-62-9","InChI":"InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3","SMILES":"C(CCCCCCC)CCCCCCC","Formula":"C15H32","MW":212.4178}
{"Name":"heptadecane","InChIKey":"NDJKXXJCMXVBJW-UHFFFAOYSA-N","CID":"12398","CAS":"629-78-7","InChI":"InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3","SMILES":"C(CCCCCCCC)CCCCCCCC","Formula":"C17H36","MW":240.4714}
{"Name":"octadecane","InChIKey":"RZJRJXONCZWCBN-UHFFFAOYSA-N","CID":"11635","CAS":"593-45-3","InChI":"InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3","SMILES":"C(C)CCCCCCCCCCCCCCCC","Formula":"C18H38","MW":254.4982}
{"Name":"nonadecane","InChIKey":"LQERIDTXQFOHKA-UHFFFAOYSA-N","CID":"12401","CAS":"629-92-5","InChI":"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3","SMILES":"C(CCCCCCCCC)CCCCCCCCC","Formula":"C19H40","MW":268.525}
{"Name":"eicosane","InChIKey":"CBFCDTFDPHXCNY-UHFFFAOYSA-N","CID":"8222","CAS":"112-95-8","InChI":"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3","SMILES":"C(CCCCCCCCCC)CCCCCCCCC","Formula":"C20H42","MW":282.5518}
{"Name":"nonacosane","InChIKey":"IGGUPRCHHJZPBS-UHFFFAOYSA-N","CID":"12409","CAS":"630-03-5","InChI":"InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3","SMILES":"C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC","Formula":"C29H60","MW":408.793}
{"Name":"2-methyl docosane","InChIKey":"AISQJRLSHDWVGU-UHFFFAOYSA-N","CID":"519145","InChI":"InChI=1S/C23H48/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3/h23H,4-22H2,1-3H3","SMILES":"C(CCCCCCCCCCCC(C)C)CCCCCCCC","Formula":"C23H48","MW":324.6322}
{"Name":"2-methyl tetracosane","InChIKey":"YNQOGIZOCQEUJR-UHFFFAOYSA-N","CID":"527459","InChI":"InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3","SMILES":"C(C(C)C)CCCCCCCCCCCCCCCCCCCCC","Formula":"C25H52","MW":352.6858}
{"Name":"2-methyl hexacosane","InChIKey":"BEBPORIYFVRVCP-UHFFFAOYSA-N","CID":"150931","CAS":"1561-02-0","InChI":"InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3","SMILES":"C(CCCCCCCCCCCCCCCCCCCCC)CCC(C)C","Formula":"C27H56","MW":380.7394}
{"Name":"2-methyl octacosane","InChIKey":"YGCGPCUUTAKOEU-UHFFFAOYSA-N","CID":"519147","CAS":"52701-71-0","InChI":"InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3","SMILES":"C(CCCCCCCCC(C)C)CCCCCCCCCCCCCCCCC","Formula":"C29H60","MW":408.793}
{"Name":"5-methyl tricosane","InChIKey":"MWORWWXTNWRHAD-UHFFFAOYSA-N","CID":"519937","InChI":"InChI=1S/C24H50/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(3)22-7-5-2/h24H,4-23H2,1-3H3","SMILES":"C(C(C)CCCCCCCCCCCCCCCCCC)CCC","Formula":"C24H50","MW":338.659}
{"Name":"7-methyl tricosane","InChIKey":"ULRDOMATUJWTEF-UHFFFAOYSA-N","CID":"528562","InChI":"InChI=1S/C24H50/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-24(3)22-20-9-7-5-2/h24H,4-23H2,1-3H3","SMILES":"C(C)CCCCC(CCCCCCCCCCCCCCCC)C","Formula":"C24H50","MW":338.659}
{"Name":"hexadecene","InChIKey":"GQEZCXVZFLOKMC-UHFFFAOYSA-N","CID":"12395","CAS":"26952-14-7","InChI":"InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3","SMILES":"C(CCCCCCC=C)CCCCCCC","Formula":"C16H32","MW":224.4288}
{"Name":"(Z)-7-tricosene","InChIKey":"IRYCVIRCWSSJOW-SQFISAMPSA-N","CID":"14367296","InChI":"InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-23H2,1-2H3/b15-13-","SMILES":"C(CCCCCCC\\C=C/CCCCCC)CCCCCCC","Formula":"C23H46","MW":322.6164}
{"Name":"(Z)-9-tricosene","InChIKey":"IGOWHGRNPLFNDJ-ZPHPHTNESA-N","CID":"5365075","CAS":"27519-02-4","InChI":"InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17-","SMILES":"C(CC\\C=C/CCCCCCCC)CCCCCCCCCC","Formula":"C23H46","MW":322.6164}
{"Name":"(Z)-7-pentacosene","InChIKey":"RORWYUWDGGVNRJ-SQFISAMPSA-N","CID":"56936090","InChI":"InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-25H2,1-2H3/b15-13-","SMILES":"C(CCCCCCCC\\C=C/CCCCCC)CCCCCCCC","Formula":"C25H50","MW":350.67}
{"Name":"(Z,Z)-7,11-pentacosadiene","InChIKey":"PJVWXEURPGIPNW-ADYYPQGGSA-N","CID":"14464903","InChI":"InChI=1S/C25H48/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,21,23H,3-12,14,16-20,22,24-25H2,1-2H3/b15-13-,23-21-","SMILES":"C(CCCCCC\\C=C/CC\\C=C/CCCCCC)CCCCCC","Formula":"C25H48","MW":348.6542}
{"Name":"(Z,Z)-7,11-heptacosadiene","InChIKey":"RJYQFYALHBHYMG-ADYYPQGGSA-N","CID":"14464905","InChI":"InChI=1S/C27H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,21,23H,3-12,14,16-20,22,24-27H2,1-2H3/b15-13-,23-21-","SMILES":"C(CCCCCCC\\C=C/CC\\C=C/CCCCCC)CCCCCCC","Formula":"C27H52","MW":376.7078}
{"Name":"(Z,Z)-7,11-octacosadiene","InChIKey":"KJSVCIRMHUQNGQ-ADYYPQGGSA-N","CID":"14464905","InChI":"InChI=1S/C28H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,21,23H,3-12,14,16-20,22,24-28H2,1-2H3/b15-13-,23-21-","SMILES":"CCCCCC\\C=C/CC\\C=C/CCCCCCCCCCCCCCCC"}
{"Name":"(Z,Z)-7,11-nonacosadiene","InChIKey":"KWUWRILZYFCPRI-ADYYPQGGSA-N","CID":"14367348","InChI":"InChI=1S/C29H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,21,23H,3-12,14,16-20,22,24-29H2,1-2H3/b15-13-,23-21-","SMILES":"C(CCCCCCCC\\C=C/CC\\C=C/CCCCCC)CCCCCCCC","Formula":"C29H56","MW":404.7614}
{"Name":"methyl laurate","InChIKey":"UQDUPQYQJKYHQI-UHFFFAOYSA-N","CID":"8139","CAS":"111-82-0","InChI":"InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3","SMILES":"C(C)CCCCCCCCCC(OC)=O","Formula":"C13H26O2","MW":214.3472}
{"Name":"methyl palmitate","InChIKey":"FLIACVVOZYBSBS-UHFFFAOYSA-N","CID":"8181","CAS":"112-39-0","InChI":"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3","SMILES":"C(C(OC)=O)CCCCCCCCCCCCCC","Formula":"C17H34O2","MW":270.4544}
{"Name":"palmitoleic acid","InChIKey":"SECPZKHBENQXJG-FPLPWBNLSA-N","CID":"445638","CAS":"373-49-9","InChI":"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-","SMILES":"C(\\C=C/CCCCCC)CCCCCCC(=O)O","Formula":"C16H30O2","MW":254.4118}