3-oxobutanoic acid

• ChemBase ID: 1535
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: CC(=O)CC(=O)O
• Canonical SMILES: CC(=O)CC(=O)O
• InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
• InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxobutanoic acid
• IUPAC Traditional name: acetoacetic acid
• Synonyms: 3-Oxo-Butyric Acid; Acetoacetic Acid

Database IDs

• CAS Number: 541-50-4
• PubChem SID: 160964992; 46505003
• PubChem CID: 96
• CHEBI ID: 15344
• CHEMBL: 1230762
• Chemspider ID: 94
• DrugBank ID: DB04025
• KEGG ID: C00164
• Wikipedia Title: Acetoacetic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.024917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.487066
• LogD (pH = 7.4): -3.1460958
• Log P: -0.0014917457
• Molar Refractivity: 22.5389 cm^3
• Polarizability: 8.816896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.47
• LOG S: 0.37
• Solubility (Water): 2.40e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: 36.5 °C
• Boiling Point: Decomposes
• pKa: 3.58

DETAILS

DrugBank - DB01762

Drug information: experimental

DrugBank - DB04025

Drug information: experimental