1.0 2010-04-08 22:15:33 UTC 2019-11-26 03:20:04 UTC FDB021225 Methyl 2-(methylthio)butyrate Methyl 2-(methylthio)butyrate is a flavouring ingredient. It is found in milk and milk products. FEMA 3708 Methyl 2-(methylthio)butyrate C6H12O2S 148.223 148.055800318 methyl 2-(methylsulfanyl)butanoate methyl 2-(methylsulfanyl)butanoate 51534-66-8 CCC(SC)C(=O)OC InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3 PBYSEUNXLXTEAN-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 Dialkylthioethers Hydrocarbon derivatives Methyl esters 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 Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 1.66 ALOGPS logs -1.52 ALOGPS solubility 4.43e+00 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac methyl 2-(methylsulfanyl)butanoate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles CCC(SC)C(=O)OC ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3 ChemAxon inchikey PBYSEUNXLXTEAN-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 38.91 ChemAxon polarizability 16.02 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19709 Specdb::CMs 169201 Specdb::MsIr 9187 Specdb::MsIr 9188 Specdb::MsMs 309844 Specdb::MsMs 309845 Specdb::MsMs 309846 Specdb::MsMs 354391 Specdb::MsMs 354392 Specdb::MsMs 354393 Specdb::MsMs 2344133 Specdb::MsMs 2344134 Specdb::MsMs 2344135 Specdb::MsMs 2590666 Specdb::MsMs 2590667 Specdb::MsMs 2590668 Specdb::NmrOneD 46122 Specdb::NmrOneD 46123 Specdb::NmrOneD 46124 Specdb::NmrOneD 46125 Specdb::NmrOneD 46126 Specdb::NmrOneD 46127 Specdb::NmrOneD 46128 Specdb::NmrOneD 46129 Specdb::NmrOneD 46130 Specdb::NmrOneD 46131 Specdb::NmrOneD 46132 Specdb::NmrOneD 46133 Specdb::NmrOneD 46134 Specdb::NmrOneD 46135 Specdb::NmrOneD 46136 Specdb::NmrOneD 46137 Specdb::NmrOneD 46138 Specdb::NmrOneD 46139 Specdb::NmrOneD 46140 Specdb::NmrOneD 46141 HMDB41306 #<Reference:0x000055ce31e7cc78> Milk and milk products Unknown generic fruity green musty onion sulfurous tropical