1.0 2010-04-08 22:13:12 UTC 2018-05-29 01:32:39 UTC FDB017628 Methylthiomethyl butyrate Flavouring agent especies for seasonings (methylthio)methyl butyrate FEMA 3879 Methyl 2-methylthiobutyrate Methylthiomethyl butyrate C6H12O2S 148.223 148.055800318 (methylsulfanyl)methyl butanoate (methylsulfanyl)methyl butanoate 74758-93-3 CCCC(=O)OCSC InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 PGAUNUCMBMQPFT-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Monothioacetals Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monothioacetal Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound logp 1.52 ALOGPS logs -1.44 ALOGPS solubility 5.34e+00 g/l ALOGPS logp 1.77 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (methylsulfanyl)methyl butanoate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles CCCC(=O)OCSC ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-3-4-6(7)8-5-9-2/h3-5H2,1-2H3 ChemAxon inchikey PGAUNUCMBMQPFT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 38.71 ChemAxon polarizability 16.03 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13580 Specdb::CMs 148632 Specdb::MsIr 7884 Specdb::MsIr 7885 Specdb::MsMs 60225 Specdb::MsMs 60226 Specdb::MsMs 60227 Specdb::MsMs 116520 Specdb::MsMs 116521 Specdb::MsMs 116522 Specdb::MsMs 2384384 Specdb::MsMs 2384385 Specdb::MsMs 2384386 Specdb::MsMs 2582085 Specdb::MsMs 2582086 Specdb::MsMs 2582087 Specdb::NmrOneD 25502 Specdb::NmrOneD 25503 Specdb::NmrOneD 25504 Specdb::NmrOneD 25505 Specdb::NmrOneD 25506 Specdb::NmrOneD 25507 Specdb::NmrOneD 25508 Specdb::NmrOneD 25509 Specdb::NmrOneD 25510 Specdb::NmrOneD 25511 Specdb::NmrOneD 25512 Specdb::NmrOneD 25513 Specdb::NmrOneD 25514 Specdb::NmrOneD 25515 Specdb::NmrOneD 25516 Specdb::NmrOneD 25517 Specdb::NmrOneD 25518 Specdb::NmrOneD 25519 Specdb::NmrOneD 25520 Specdb::NmrOneD 25521 HMDB38299 #<Reference:0x000055ce2ca5f708> fruity metallic musty onion sulfurous tropical vegetable