propa-1,2-diene-1,3-dione

• ChemBase ID: 126409
• Molecular Formular: C3O2
• Molecular Mass: 68.0309
• Monoisotopic Mass: 67.98982924
• SMILES: O=C=C=C=O
• Canonical SMILES: O=C=C=C=O
• InChI: InChI=1S/C3O2/c4-2-1-3-5
• InChIKey: GNEVIACKFGQMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propa-1,2-diene-1,3-dione
• IUPAC Traditional name: O=C=C=C=O
• Synonyms: Carbon suboxide

Database IDs

• CAS Number: 504-64-3
• PubChem SID: 162220743
• PubChem CID: 136332
• CHEBI ID: 30086
• Chemspider ID: 120106
• MeSH Name: Carbon+suboxide
• Wikipedia Title: Carbon_suboxide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5515
• LogD (pH = 7.4): -0.5515
• Log P: -0.5515
• Molar Refractivity: 12.5675 cm^3
• Polarizability: 5.1418023 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless gas ; strong, pungent odor
• Melting Point: -111.3 °C, 161.9 K
• Boiling Point: 6.8 °C, 280.0 K
• Density: 0.906 ± 0.06 g cm^-3, gas at 298 K
• Refractive Index: 1.4538 (0 °C)