butanedial

• ChemBase ID: 129638
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: O=CCCC=O
• Canonical SMILES: O=CCCC=O
• InChI: InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2
• InChIKey: PCSMJKASWLYICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanedial
• IUPAC Traditional name: butanedione
• Synonyms: 1,4-Butanedione; Succinaldehyde

Database IDs

• CAS Number: 638-37-9
• PubChem SID: 162223927
• PubChem CID: 12524
• Chemspider ID: 12007
• Wikipedia Title: Succinaldehyde

CALCULATED PROPERTIES

• Acid pKa: 12.321156
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7157155
• LogD (pH = 7.4): -0.71572065
• Log P: -0.71571547
• Molar Refractivity: 21.6862 cm^3
• Polarizability: 8.28327 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: with hydration in water
• Apperance: colourless liquid
• Boiling Point: 58 °C at 9 mm Hg
• Density: 1.064 g/cm^3