3-(hydroxyimino)pentane-2,4-dione

• ChemBase ID: 37068
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CC(=O)C(=NO)C(=O)C
• Canonical SMILES: ON=C(C(=O)C)C(=O)C
• InChI: InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3
• InChIKey: VHMFUIWQKYCNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxyimino)pentane-2,4-dione
• IUPAC Traditional name: 3-(hydroxyimino)pentane-2,4-dione
• Synonyms: Pentane-2,3,4-trione 3-oxime

Database IDs

• CAS Number: 29917-12-2
• MDL Number: MFCD00466577
• PubChem SID: 161000375
• PubChem CID: 6399394

CALCULATED PROPERTIES

• Acid pKa: 1.6006707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6700374
• LogD (pH = 7.4): -1.6820446
• Log P: 0.6941989
• Molar Refractivity: 30.7085 cm^3
• Polarizability: 11.618525 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false