1.0 2010-04-08 22:04:47 UTC 2019-11-26 02:55:41 UTC FDB000967 Methyl (±)-2-Methylbutanoate Methyl (±)-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 ester FEMA 2719 Methyl 2-methylbutyrate C6H12O2 116.1583 116.083729628 methyl 2-methylbutanoate methyl 2-methylbutanoate 53955-81-0 CCC(C)C(=O)OC InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 OCWLYWIFNDCWRZ-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 Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 1.81 ALOGPS logs -1.05 ALOGPS solubility 1.03e+01 g/l ALOGPS logp 1.61 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac methyl 2-methylbutanoate ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CCC(C)C(=O)OC ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 ChemAxon inchikey OCWLYWIFNDCWRZ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 31.22 ChemAxon polarizability 13.05 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3704 Specdb::MsIr 3705 Specdb::CMs 18719 Specdb::CMs 28626 Specdb::CMs 100466 Specdb::CMs 134468 Specdb::CMs 142202 Specdb::MsMs 7604 Specdb::MsMs 7605 Specdb::MsMs 7606 Specdb::MsMs 14276 Specdb::MsMs 14277 Specdb::MsMs 14278 Specdb::MsMs 3040930 Specdb::MsMs 3040931 Specdb::MsMs 3040932 Specdb::MsMs 3102140 Specdb::MsMs 3102141 Specdb::MsMs 3102142 Specdb::NmrOneD 3901 Specdb::NmrOneD 4175 Specdb::NmrOneD 159370 Specdb::NmrOneD 159371 Specdb::NmrOneD 159372 Specdb::NmrOneD 159373 Specdb::NmrOneD 159374 Specdb::NmrOneD 159375 Specdb::NmrOneD 159376 Specdb::NmrOneD 159377 Specdb::NmrOneD 159378 Specdb::NmrOneD 159379 Specdb::NmrOneD 159380 Specdb::NmrOneD 159381 Specdb::NmrOneD 159382 Specdb::NmrOneD 159383 Specdb::NmrOneD 159384 Specdb::NmrOneD 159385 Specdb::NmrOneD 159386 Specdb::NmrOneD 159387 Specdb::NmrOneD 159388 Specdb::NmrOneD 159389 Apple Type 1 specific Malus pumila 283210 Fruits Unknown generic Garden tomato Type 1 specific Solanum lycopersicum 4081 Pomes Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Pulses Unknown generic