acetyl ethaneperoxoate

• ChemBase ID: 126938
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 118.02660867
• SMILES: O=C(OOC(=O)C)C
• Canonical SMILES: CC(=O)OOC(=O)C
• InChI: InChI=1S/C4H6O4/c1-3(5)7-8-4(2)6/h1-2H3
• InChIKey: ZQMIGQNCOMNODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl ethaneperoxoate
• IUPAC Traditional name: diacetyl peroxide
• Synonyms: acetylperoxide; diacetyl peroxide; Peroxide, diacetyl; ethanoyl peroxide; acetyl ethaneperoxoate; ethanoyl ethaneperoxoate; peracetic acid acetyl ester; Diacetyl peroxide

Database IDs

• CAS Number: 110-22-5
• EC Number: 203-748-8
• PubChem SID: 162221264
• PubChem CID: 8040
• Chemspider ID: 7749
• Wikipedia Title: Diacetyl_peroxide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16141649
• LogD (pH = 7.4): -0.16141649
• Log P: -0.16141649
• Molar Refractivity: 23.4322 cm^3
• Polarizability: 9.824232 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slight in cold water
• Apperance: Colorless crystals
• Melting Point: 30°C
• Boiling Point: 121.4° at 760mmHg, 63° at 21mmHg
• Flash Point: 32.2 °C (45 °C )
• Density: 1.163 g/cm^3

Safety Information

• UN Number: 2084
• Main Hazard: Explosive
• NFPA704:
  

  2

  1

  4
• Friction Sensitivity: Very high / moderate when wet
• Shock Sensitivity: Very high / moderate when wet