1.0 2020-04-17 18:37:21 UTC 2020-12-07 19:10:57 UTC CDB004793 Acetoacetic acid Acetoacetic acid, also known as 3-oxobutanoic acid or 3-oxobutyrate, 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. Acetoacetic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acetoacetic acid exists in all living species, ranging from bacteria to humans. Acetoacetic acid is a potentially toxic compound. A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. Acetoacetic acid, with regard to humans, has been found to be associated with several diseases such as late-onset preeclampsia, crohn's disease, and schizophrenia; acetoacetic acid has also been linked to several inborn metabolic disorders including 2-ketoglutarate dehydrogenase complex deficiency and glucose transporter type 1 deficiency syndrome. Acetoacetic acid is expected to be in Cannabis as all living plants are known to produce and metabolize it. 3-Ketobutanoic acid 3-Ketobutyric acid 3-Oxobutanoic acid 3-Oxobutyric acid beta-Ketobutyric acid 3-Ketobutanoate 3-Ketobutyrate 3-Oxobutanoate 3-Oxobutyrate b-Ketobutyrate b-Ketobutyric acid beta-Ketobutyrate Β-ketobutyrate Β-ketobutyric acid Acetoacetate Acetoacetic acid, calcium salt Acetoacetic acid, lithium salt Acetoacetic acid, sodium salt Oxobutyrate Sodium acetoacetate 3-oxo-Butanoate 3-oxo-Butanoic acid Diacetate Diacetic acid C4H6O3 102.09 102.0317 3-oxobutanoic acid acetoacetic acid 541-50-4 CC(=O)CC(O)=O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-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 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid 3-oxo monocarboxylic acid Oxo fatty acids Oxo fatty acids ketone body water_solubility 1000 mg/mL at 20 °C melting_point 36.5 °C logp -0.47 ALOGPS logs 0.37 ALOGPS logp -0.0015 ChemAxon pka_strongest_acidic 4.02 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 3-oxobutanoic acid ChemAxon average_mass 102.09 ChemAxon mono_mass 102.0317 ChemAxon smiles CC(=O)CC(O)=O ChemAxon formula C4H6O3 ChemAxon inchi InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) ChemAxon inchikey WDJHALXBUFZDSR-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 22.54 ChemAxon polarizability 9.18 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 C00164 94 FDB112157 96 15344 C00007458 DB01762 3-KETOBUTYRATE Acetoacetic_acid