1.0 2010-04-08 22:14:07 UTC 2019-11-26 03:17:03 UTC FDB019069 S-Methyl hexanethioate Present in durian fruit (Durio zibethinus), fish oil, beer and hop oil. Flavouring ingredient. S-Methyl hexanethioate is found in many foods, some of which are fruits, alcoholic beverages, cereals and cereal products, and fishes. FEMA 3862 Hexanethioic acid, s-methyl ester Methanethiol caproate S-Methyl hexanethioate C7H14OS 146.25 146.07653576 1-(methylsulfanyl)hexan-1-one 1-(methylsulfanyl)hexan-1-one 2432-77-1 CCCCCC(=O)SC InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 AKGAHYLJHAOPKQ-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Fatty acyl thioesters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Thioesters Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 2.49 ALOGPS logs -2.51 ALOGPS solubility 4.50e-01 g/l ALOGPS logp 2.71 ChemAxon pka_strongest_basic -6 ChemAxon iupac 1-(methylsulfanyl)hexan-1-one ChemAxon average_mass 146.25 ChemAxon mono_mass 146.07653576 ChemAxon smiles CCCCCC(=O)SC ChemAxon formula C7H14OS ChemAxon inchi InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 ChemAxon inchikey AKGAHYLJHAOPKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 42.14 ChemAxon polarizability 17.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22166 Specdb::CMs 146654 Specdb::MsIr 8170 Specdb::MsIr 8171 Specdb::MsMs 100404 Specdb::MsMs 100405 Specdb::MsMs 100406 Specdb::MsMs 165726 Specdb::MsMs 165727 Specdb::MsMs 165728 Specdb::MsMs 2287830 Specdb::MsMs 2287831 Specdb::MsMs 2287832 Specdb::MsMs 2648397 Specdb::MsMs 2648398 Specdb::MsMs 2648399 HMDB39465 #<Reference:0x000055ce32fc8450> Alcoholic beverages Unknown generic Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Fishes Unknown generic Fruits Unknown generic ethereal fruity green tropical