1.0 2010-04-08 22:08:49 UTC 2018-05-28 23:25:59 UTC FDB009845 Methyl 3-mercaptobutanoate It is used as a food additive . Methyl 3-sulfanylbutanoate C5H10O2S 134.197 134.040150254 methyl 3-sulfanylbutanoate methyl 3-sulfanylbutanoate 54051-19-3 COC(=O)CC(C)S InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3 BHDKXXOGPCSBQI-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Alkylthiols Carbonyl compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alkylthiol Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound logp 1.45 ALOGPS logs -1.44 ALOGPS solubility 4.88e+00 g/l ALOGPS logp 0.91 ChemAxon pka_strongest_acidic 10.01 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 3-sulfanylbutanoate ChemAxon average_mass 134.197 ChemAxon mono_mass 134.040150254 ChemAxon smiles COC(=O)CC(C)S ChemAxon formula C5H10O2S ChemAxon inchi InChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3 ChemAxon inchikey BHDKXXOGPCSBQI-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 34.31 ChemAxon polarizability 14.01 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5389 Specdb::MsIr 5390 Specdb::MsIr 5391 Specdb::CMs 19758 Specdb::CMs 171324 Specdb::MsMs 109722 Specdb::MsMs 109723 Specdb::MsMs 109724 Specdb::MsMs 177234 Specdb::MsMs 177235 Specdb::MsMs 177236 Specdb::MsMs 2363765 Specdb::MsMs 2363766 Specdb::MsMs 2363767 Specdb::MsMs 2601788 Specdb::MsMs 2601789 Specdb::MsMs 2601790 Specdb::NmrOneD 113318 Specdb::NmrOneD 113319 Specdb::NmrOneD 113320 Specdb::NmrOneD 113321 Specdb::NmrOneD 113322 Specdb::NmrOneD 113323 Specdb::NmrOneD 113324 Specdb::NmrOneD 113325 Specdb::NmrOneD 113326 Specdb::NmrOneD 113327 Specdb::NmrOneD 113328 Specdb::NmrOneD 113329 Specdb::NmrOneD 113330 Specdb::NmrOneD 113331 Specdb::NmrOneD 113332 Specdb::NmrOneD 113333 Specdb::NmrOneD 113334 Specdb::NmrOneD 113335 Specdb::NmrOneD 113336 Specdb::NmrOneD 113337 HMDB32409 #<Reference:0x000055ce32175510> alliaceous onion pungent