1.02010-04-08 22:04:47 UTC2019-11-26 02:55:41 UTCFDB000967Methyl (±)-2-MethylbutanoateMethyl (±)-2-Methylbutanoate is a flavouring agent. It is found in many foods, some of which are pomes, potato, pulses, and fruits.(±)-2-Methylbutanoic acid methyl esterFEMA 2719Methyl 2-methylbutyrateC6H12O2116.1583116.083729628methyl 2-methylbutanoatemethyl 2-methylbutanoate53955-81-0CCC(C)C(=O)OCInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3OCWLYWIFNDCWRZ-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 estersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acid estersAliphatic acyclic compoundsCarbonyl compoundsHydrocarbon derivativesMethyl estersMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterHydrocarbon derivativeMethyl esterMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp1.81logs-1.05solubility1.03e+01 g/llogp1.61pka_strongest_basic-7.1iupacmethyl 2-methylbutanoateaverage_mass116.1583mono_mass116.083729628smilesCCC(C)C(=O)OCformulaC6H12O2inchiInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3inchikeyOCWLYWIFNDCWRZ-UHFFFAOYSA-Npolar_surface_area26.3refractivity31.22polarizability13.05rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs18719Specdb::CMs28626Specdb::CMs100466Specdb::CMs134468Specdb::CMs142202Specdb::MsIr3704Specdb::MsIr3705Specdb::NmrOneD3901Specdb::NmrOneD4175Specdb::NmrOneD159370Specdb::NmrOneD159371Specdb::NmrOneD159372Specdb::NmrOneD159373Specdb::NmrOneD159374Specdb::NmrOneD159375Specdb::NmrOneD159376Specdb::NmrOneD159377Specdb::NmrOneD159378Specdb::NmrOneD159379Specdb::NmrOneD159380Specdb::NmrOneD159381Specdb::NmrOneD159382Specdb::NmrOneD159383Specdb::NmrOneD159384Specdb::NmrOneD159385Specdb::NmrOneD159386Specdb::NmrOneD159387Specdb::NmrOneD159388Specdb::NmrOneD159389Specdb::MsMs7604Specdb::MsMs7605Specdb::MsMs7606Specdb::MsMs14276Specdb::MsMs14277Specdb::MsMs14278Specdb::MsMs3040930Specdb::MsMs3040931Specdb::MsMs3040932Specdb::MsMs3102140Specdb::MsMs3102141Specdb::MsMs3102142AppleType 1specificMalus pumila283210FruitsUnknowngenericGarden tomatoType 1specificSolanum lycopersicum4081PomesUnknowngenericPotatoType 1specificSolanum tuberosum4113PulsesUnknowngeneric