1.0 2010-04-08 22:13:59 UTC 2019-11-26 03:16:50 UTC FDB018877 xi-3-Hydroxy-2-oxobutanoic acid Isolated from fruits of cowberry (Vaccinium vitis-idaea). Component of cheese aroma. xi-3-Hydroxy-2-oxobutanoic acid is found in milk and milk products and fruits. C4H6O4 118.088 118.02660868 3-hydroxy-2-oxobutanoic acid 3-hydroxy-2-oxobutanoic acid CC(O)C(=O)C(O)=O InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8) QWZIITCYKKSZGN-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. Short-chain keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Aliphatic acyclic compounds Acyloins Alpha-hydroxy ketones Alpha-keto acids and derivatives Beta hydroxy acids and derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Secondary alcohols Acyloin Alcohol Aliphatic acyclic compound Alpha-hydroxy ketone Alpha-keto acid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Ketone Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Short-chain keto acid logp -0.73 ALOGPS logs 0.18 ALOGPS solubility 1.78e+02 g/l ALOGPS logp -0.18 ChemAxon pka_strongest_acidic 2.82 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 3-hydroxy-2-oxobutanoic acid ChemAxon average_mass 118.088 ChemAxon mono_mass 118.02660868 ChemAxon smiles CC(O)C(=O)C(O)=O ChemAxon formula C4H6O4 ChemAxon inchi InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8) ChemAxon inchikey QWZIITCYKKSZGN-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 24.19 ChemAxon polarizability 10.02 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8141 Specdb::MsIr 8142 Specdb::MsIr 8143 Specdb::NmrOneD 32282 Specdb::NmrOneD 32283 Specdb::NmrOneD 32284 Specdb::NmrOneD 32285 Specdb::NmrOneD 32286 Specdb::NmrOneD 32287 Specdb::NmrOneD 32288 Specdb::NmrOneD 32289 Specdb::NmrOneD 32290 Specdb::NmrOneD 32291 Specdb::NmrOneD 32292 Specdb::NmrOneD 32293 Specdb::NmrOneD 32294 Specdb::NmrOneD 32295 Specdb::NmrOneD 32296 Specdb::NmrOneD 32297 Specdb::NmrOneD 32298 Specdb::NmrOneD 32299 Specdb::NmrOneD 32300 Specdb::NmrOneD 32301 Specdb::CMs 11707 Specdb::CMs 46362 Specdb::CMs 134912 Specdb::CMs 142646 Specdb::MsMs 69537 Specdb::MsMs 69538 Specdb::MsMs 69539 Specdb::MsMs 127836 Specdb::MsMs 127837 Specdb::MsMs 127838 Specdb::MsMs 2376392 Specdb::MsMs 2376393 Specdb::MsMs 2376394 Specdb::MsMs 2562300 Specdb::MsMs 2562301 Specdb::MsMs 2562302 HMDB39324 #<Reference:0x000055ce32408930> Fruits Unknown generic Milk and milk products Unknown generic