1.02010-04-08 22:09:48 UTC2019-11-26 03:05:21 UTCFDB011731(S)-3-Methylthiohexyl acetateIdentified in volatile oil of Passiflora edulis. Flavouring ingredient. (S)-3-Methylthiohexyl acetate is found in fruits.(S)-3-Methylthiohexyl acetate3-(methylthio)Hexyl acetateC9H18O2S190.303190.102750513-(methylsulfanyl)hexyl acetate3-(methylsulfanyl)hexyl acetate51755-85-2CCCC(CCOC(C)=O)SCInChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3VIQXICKUKPVFRK-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).Carboxylic acid estersOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesCarboxylic acid derivativesAliphatic acyclic compoundsCarbonyl compoundsDialkylthioethersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesSulfenyl compoundsAliphatic acyclic compoundCarbonyl groupCarboxylic acid esterDialkylthioetherHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOrganosulfur compoundSulfenyl compoundThioetherlogp3.17logs-3.05solubility1.70e-01 g/llogp2.21pka_strongest_basic-7iupac3-(methylsulfanyl)hexyl acetateaverage_mass190.303mono_mass190.10275051smilesCCCC(CCOC(C)=O)SCformulaC9H18O2SinchiInChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3inchikeyVIQXICKUKPVFRK-UHFFFAOYSA-Npolar_surface_area26.3refractivity52.84polarizability22.11rotatable_bond_count7acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr5416Specdb::MsIr5417Specdb::CMs13879Specdb::CMs134264Specdb::CMs141998Specdb::MsMs106326Specdb::MsMs106327Specdb::MsMs106328Specdb::MsMs173043Specdb::MsMs173044Specdb::MsMs173045Specdb::MsMs2375126Specdb::MsMs2375127Specdb::MsMs2375128Specdb::MsMs2560968Specdb::MsMs2560969Specdb::MsMs2560970HMDB32427#<Reference:0x0000555675c9d788>FruitsUnknowngeneric