1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:21 UTC FDB011731 (S)-3-Methylthiohexyl acetate Identified in volatile oil of Passiflora edulis. Flavouring ingredient. (S)-3-Methylthiohexyl acetate is found in fruits. (S)-3-Methylthiohexyl acetate 3-(methylthio)Hexyl acetate C9H18O2S 190.303 190.10275051 3-(methylsulfanyl)hexyl acetate 3-(methylsulfanyl)hexyl acetate 51755-85-2 CCCC(CCOC(C)=O)SC InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 VIQXICKUKPVFRK-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 esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Dialkylthioether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 3.17 ALOGPS logs -3.05 ALOGPS solubility 1.70e-01 g/l ALOGPS logp 2.21 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)hexyl acetate ChemAxon average_mass 190.303 ChemAxon mono_mass 190.10275051 ChemAxon smiles CCCC(CCOC(C)=O)SC ChemAxon formula C9H18O2S ChemAxon inchi InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 ChemAxon inchikey VIQXICKUKPVFRK-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 52.84 ChemAxon polarizability 22.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13879 Specdb::CMs 134264 Specdb::CMs 141998 Specdb::MsIr 5416 Specdb::MsIr 5417 Specdb::MsMs 106326 Specdb::MsMs 106327 Specdb::MsMs 106328 Specdb::MsMs 173043 Specdb::MsMs 173044 Specdb::MsMs 173045 Specdb::MsMs 2375126 Specdb::MsMs 2375127 Specdb::MsMs 2375128 Specdb::MsMs 2560968 Specdb::MsMs 2560969 Specdb::MsMs 2560970 HMDB32427 #<Reference:0x000055ce331e7150> Fruits Unknown generic