Not AvailableNot AvailableNot Available
Common NameAcetoacetate
DescriptionAcetoacetate, also known as acetoacetic acid or oxobutyrate, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. Acetoacetate is soluble (in water) and a weakly acidic compound (based on its pKa). Acetoacetate can be found in a number of food items such as plains prickly pear, daikon radish, papaya, and common chokecherry, which makes acetoacetate a potential biomarker for the consumption of these food products. Acetoacetic acid (also diacetic acid) is the organic compound with the formula CH3COCH2COOH. It is the simplest beta-keto acid group, and like other members of this class, it is unstable. The methyl and ethyl esters, which are quite stable, are produced on a large scale industrially as precursors to dyes. Acetoacetic acid is a weak acid .
Structure
Molecular FormulaC4H5O3
Average Mass101.08200
Monoisotopic Mass101.02442
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESCC(=O)CC(=O)[O-]
InChI IdentifierInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChI KeyWDJHALXBUFZDSR-UHFFFAOYSA-M
CHEBI IDCHEBI:13705
HMDB IDHMDB0304256
StateNot Available
Water SolubilityNot Available
logSNot Available
pKa (Strongest Acidic)Not Available
pKa (Strongest Basic)Not Available
Hydrogen Acceptor CountNot Available
Hydrogen Donor CountNot Available
Rotatable Bond CountNot Available
Physiological ChargeNot Available
Formal ChargeNot Available
PolarizabilityNot Available

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