1-ethoxyethane-1-peroxol

• ChemBase ID: 127004
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: CC(OCC)OO
• Canonical SMILES: CC(OO)OCC
• InChI: InChI=1S/C4H10O3/c1-3-6-4(2)7-5/h4-5H,3H2,1-2H3
• InChIKey: CXWWPQGYBJCHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxyethane-1-peroxol
• IUPAC Traditional name: diethyl ether peroxide
• Synonyms: Diethyl ether peroxide

Database IDs

• CAS Number: 18321-53-4
• PubChem SID: 162221327
• PubChem CID: 126387
• Chemspider ID: 19985446
• Wikipedia Title: Diethyl_ether_peroxide

CALCULATED PROPERTIES

• Acid pKa: 11.6039715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5802242
• LogD (pH = 7.4): 0.5801976
• Log P: 0.5802246
• Molar Refractivity: 25.0554 cm^3
• Polarizability: 10.17416 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 - 64 °C at 18.7 hPa (reduced pressure)
• Density: 1.005 g/cm3

Safety Information

• Main Hazard: Explosive
• NFPA704:
  

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