1.0 2010-04-08 22:13:42 UTC 2019-11-26 03:16:08 UTC FDB018423 (S)-3-Methylthiohexyl butyrate Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (S)-3-Methylthiohexyl butyrate is found in fruits. C11H22O2S 218.356 218.134050638 3-(methylsulfanyl)hexyl butanoate 3-(methylsulfanyl)hexyl butanoate 145937-80-0 CCCC(CCOC(=O)CCC)SC InChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3 CPZRKTMCYSRJPH-UHFFFAOYSA-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 Carbonyl compounds Carboxylic acid esters Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkylthioether Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 4.10 ALOGPS logs -3.85 ALOGPS solubility 3.07e-02 g/l ALOGPS logp 3.36 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)hexyl butanoate ChemAxon average_mass 218.356 ChemAxon mono_mass 218.134050638 ChemAxon smiles CCCC(CCOC(=O)CCC)SC ChemAxon formula C11H22O2S ChemAxon inchi InChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3 ChemAxon inchikey CPZRKTMCYSRJPH-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 62.07 ChemAxon polarizability 26.16 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16711 Specdb::CMs 156375 Specdb::MsMs 46635 Specdb::MsMs 46636 Specdb::MsMs 46637 Specdb::MsMs 133965 Specdb::MsMs 133966 Specdb::MsMs 133967 Specdb::MsMs 2811797 Specdb::MsMs 2811798 Specdb::MsMs 2811799 Specdb::MsMs 2896449 Specdb::MsMs 2896450 Specdb::MsMs 2896451 HMDB38946 #<Reference:0x000055ce3189cda8> Fruits Unknown generic