1.02010-04-08 22:08:49 UTC2018-05-28 23:25:59 UTCFDB009845Methyl 3-mercaptobutanoateIt is used as a food additive .Methyl 3-sulfanylbutanoateC5H10O2S134.197134.040150254methyl 3-sulfanylbutanoatemethyl 3-sulfanylbutanoate54051-19-3COC(=O)CC(C)SInChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3BHDKXXOGPCSBQI-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 estersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acid estersAliphatic acyclic compoundsAlkylthiolsCarbonyl compoundsHydrocarbon derivativesMethyl estersMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundAlkylthiolCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid methyl esterHydrocarbon derivativeMethyl esterMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOrganosulfur compoundlogp1.45logs-1.44solubility4.88e+00 g/llogp0.91pka_strongest_acidic10.01pka_strongest_basic-7iupacmethyl 3-sulfanylbutanoateaverage_mass134.197mono_mass134.040150254smilesCOC(=O)CC(C)SformulaC5H10O2SinchiInChI=1S/C5H10O2S/c1-4(8)3-5(6)7-2/h4,8H,3H2,1-2H3inchikeyBHDKXXOGPCSBQI-UHFFFAOYSA-Npolar_surface_area26.3refractivity34.31polarizability14.01rotatable_bond_count3acceptor_count1donor_count1physiological_charge0formal_charge0Specdb::MsIr5389Specdb::MsIr5390Specdb::MsIr5391Specdb::CMs19758Specdb::CMs171324Specdb::MsMs109722Specdb::MsMs109723Specdb::MsMs109724Specdb::MsMs177234Specdb::MsMs177235Specdb::MsMs177236Specdb::MsMs2363765Specdb::MsMs2363766Specdb::MsMs2363767Specdb::MsMs2601788Specdb::MsMs2601789Specdb::MsMs2601790Specdb::NmrOneD113318Specdb::NmrOneD113319Specdb::NmrOneD113320Specdb::NmrOneD113321Specdb::NmrOneD113322Specdb::NmrOneD113323Specdb::NmrOneD113324Specdb::NmrOneD113325Specdb::NmrOneD113326Specdb::NmrOneD113327Specdb::NmrOneD113328Specdb::NmrOneD113329Specdb::NmrOneD113330Specdb::NmrOneD113331Specdb::NmrOneD113332Specdb::NmrOneD113333Specdb::NmrOneD113334Specdb::NmrOneD113335Specdb::NmrOneD113336Specdb::NmrOneD113337HMDB32409#<Reference:0x000055567475ee80>alliaceousonionpungent