1.0 2010-04-08 22:12:43 UTC 2019-11-26 03:13:56 UTC FDB016906 (S)-3-Mercaptohexyl butyrate Isolated from yellow passion fruit (Passiflora edulis). Flavouring ingredient. (S)-3-Mercaptohexyl butyrate is found in fruits. 3S-Mercaptohexyl butanoate 3S-Mercaptohexyl butyrate 3S-Sulfanylhexyl butyrate Butanoic acid, 3-mercaptohexyl ester, (S)- (9CI) C10H20O2S 204.33 204.118400574 (3S)-3-sulfanylhexyl butanoate (3S)-3-sulfanylhexyl butanoate 145937-74-2 CCC[C@H](S)CCOC(=O)CCC InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/m0/s1 TZNJKOLXWHXDAF-VIFPVBQESA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Alkylthiols Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alkylthiol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound logp 3.92 ALOGPS logs -3.55 ALOGPS solubility 5.79e-02 g/l ALOGPS logp 2.97 ChemAxon pka_strongest_acidic 10.05 ChemAxon pka_strongest_basic -7 ChemAxon iupac (3S)-3-sulfanylhexyl butanoate ChemAxon average_mass 204.33 ChemAxon mono_mass 204.118400574 ChemAxon smiles CCC[C@H](S)CCOC(=O)CCC ChemAxon formula C10H20O2S ChemAxon inchi InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/m0/s1 ChemAxon inchikey TZNJKOLXWHXDAF-VIFPVBQESA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 57.42 ChemAxon polarizability 24.29 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7656 Specdb::MsIr 7657 Specdb::MsIr 7658 Specdb::CMs 11940 Specdb::CMs 153737 Specdb::MsMs 52833 Specdb::MsMs 52834 Specdb::MsMs 52835 Specdb::MsMs 157395 Specdb::MsMs 157396 Specdb::MsMs 157397 Specdb::MsMs 2807147 Specdb::MsMs 2807148 Specdb::MsMs 2807149 Specdb::MsMs 2898615 Specdb::MsMs 2898616 Specdb::MsMs 2898617 HMDB37765 #<Reference:0x000055ce3329fbd8> Fruits Unknown generic