2-oxobutanal

• ChemBase ID: 812335
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C=O
• InChI: InChI=1S/C4H6O2/c1-2-4(6)3-5/h3H,2H2,1H3
• InChIKey: RWHQMRRVZJSKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxobutanal
• IUPAC Traditional name: 2-oxobutanal
• Synonyms: 2-OXOBUTANALDEHYDE

Database IDs

• CAS Number: 4417-81-6

CALCULATED PROPERTIES

• Acid pKa: 16.963089
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89648634
• LogD (pH = 7.4): 0.89648634
• Log P: 0.89648634
• Molar Refractivity: 21.678 cm^3
• Polarizability: 8.28327 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%