propanedial

• ChemBase ID: 2760
• Molecular Formular: C3H4O2
• Molecular Mass: 72.06266
• Monoisotopic Mass: 72.02112937
• SMILES: O=CCC=O
• Canonical SMILES: O=CCC=O
• InChI: InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2
• InChIKey: WSMYVTOQOOLQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanedial
• IUPAC Traditional name: malonaldehyde
• Synonyms: Malonaldehyde; Malondialdehyde

Database IDs

• CAS Number: 542-78-9
• PubChem SID: 46508596; 160966208
• PubChem CID: 10964
• Chemspider ID: 10499
• KEGG ID: C19440
• Wikipedia Title: Malondialdehyde

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.681545
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6760209
• LogD (pH = 7.4): -1.441315
• Log P: -0.64834976
• Molar Refractivity: 17.137 cm^3
• Polarizability: 6.4667625 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.1
• LOG S: 0.52
• Solubility (Water): 2.41e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 72°C
• Boiling Point: 108°C
• Density: 0.991 g/mL

DETAILS

DrugBank - DB03057

• Drug Groups: experimental
• Description: The dialdehyde of malonic acid. [PubChem]