1.0 2010-04-08 22:05:57 UTC 2019-11-26 02:59:36 UTC FDB003806 Methyl-beta-methylthiopropionate Methyl 3-(methylthio)propanoate, also known as 3-methylsulfanyl-propionic acid methyl ester or methyl beta -methylmercaptopropionate, is a member of the class of compounds known as methyl esters. Methyl esters are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 3-(methylthio)propanoate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 3-(methylthio)propanoate is a sweet, garlic, and onion tasting compound found in alcoholic beverages and fruits, which makes methyl 3-(methylthio)propanoate a potential biomarker for the consumption of these food products. Methyl 3-(methylthio)propanoate exists in all eukaryotes, ranging from yeast to humans. C5H10O2S 134.197 134.040150254 methyl 3-(methylsulfanyl)propanoate methyl 3-(methylsulfanyl)propanoate COC(=O)CCSC InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 DMMJVMYCBULSIS-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Dialkylthioether Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 0.73 ALOGPS logs -1.09 ALOGPS solubility 1.10e+01 g/l ALOGPS logp 0.98 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 3-(methylsulfanyl)propanoate ChemAxon average_mass 134.197 ChemAxon mono_mass 134.040150254 ChemAxon smiles COC(=O)CCSC ChemAxon formula C5H10O2S ChemAxon inchi InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 ChemAxon inchikey DMMJVMYCBULSIS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 34.49 ChemAxon polarizability 14.41 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3264 Specdb::CMs 150251 Specdb::MsIr 6584 Specdb::MsIr 6585 Specdb::NmrOneD 4453 Specdb::NmrOneD 4573 Specdb::NmrOneD 126098 Specdb::NmrOneD 126099 Specdb::NmrOneD 126100 Specdb::NmrOneD 126101 Specdb::NmrOneD 126102 Specdb::NmrOneD 126103 Specdb::NmrOneD 126104 Specdb::NmrOneD 126105 Specdb::NmrOneD 126106 Specdb::NmrOneD 126107 Specdb::NmrOneD 126108 Specdb::NmrOneD 126109 Specdb::NmrOneD 126110 Specdb::NmrOneD 126111 Specdb::NmrOneD 126112 Specdb::NmrOneD 126113 Specdb::NmrOneD 126114 Specdb::NmrOneD 126115 Specdb::NmrOneD 126116 Specdb::NmrOneD 126117 Specdb::MsMs 79962 Specdb::MsMs 79963 Specdb::MsMs 79964 Specdb::MsMs 140679 Specdb::MsMs 140680 Specdb::MsMs 140681 Specdb::MsMs 2829385 Specdb::MsMs 2829386 Specdb::MsMs 2829387 Specdb::MsMs 2852242 Specdb::MsMs 2852243 Specdb::MsMs 2852244 Pineapple Type 1 specific Ananas comosus 4615 0.061 0.061 0.061 mg/100 g