1.0 2016-09-30 23:06:05 UTC 2020-04-22 15:12:44 UTC BMDB0003771 BMDB03771 2-Methylacetoacetic acid 2-Methyl-3-oxo-butyric acid 2-Methyl-3-oxo-butyrate 2-Methylacetoacetate (+/-)-2-methyl-3-oxobutanoate (+/-)-2-methyl-3-oxobutanoic acid 2-Acetylpropionic acid 2-Methyl-3-ketobutyric acid 2-Methyl-3-oxo-butanoate 2-Methyl-3-oxo-butanoic acid 2-Methyl-3-oxobutanoate 2-Methyl-3-oxobutanoic acid 2-Methyl-3-oxobutyric acid 2-Methyl-acetoacetic acid 3-oxo-2-Methylbutyric acid a-Methylacetoacetic acid alpha-Methylacetoacetate alpha-Methylacetoacetic acid 2Methyl-3-ketovalerate 2-Methylacetoacetic acid C5H8O3 116.1152 116.047344122 2-methyl-3-oxobutanoic acid acetopropionic acid 2382-59-4 CC(C(C)=O)C(O)=O InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8) GCXJINGJZAOJHR-UHFFFAOYSA-N belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Hydrocarbon derivative Ketone Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid Aliphatic acyclic compounds 3-oxo monocarboxylic acid Oxo fatty acids Solid logp 0.20 ALOGPS logs -0.09 ALOGPS logp 0.54 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 2-methyl-3-oxobutanoic acid ChemAxon average_mass 116.1152 ChemAxon mono_mass 116.047344122 ChemAxon smiles CC(C(C)=O)C(O)=O ChemAxon formula C5H8O3 ChemAxon inchi InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8) ChemAxon inchikey GCXJINGJZAOJHR-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 27.11 ChemAxon polarizability 11.09 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 25567 Specdb::CMs 38653 Specdb::MsMs 67791 Specdb::MsMs 67792 Specdb::MsMs 67793 Specdb::MsMs 125685 Specdb::MsMs 125686 Specdb::MsMs 125687 FDB023226 37079 150996 Middleton B; Bartlett K The synthesis and characterisation of 2-methylacetoacetyl coenzyme A and its use in the identification of the site of the defect in 2-methylacetoacetic and 2-methyl-3-hydroxybutyric aciduria. Clinica chimica acta; international journal of clinical chemistry (1983), 128(2-3), 291-305.