hexamethyl-1,2,4,5,7,8-hexaoxonane

• ChemBase ID: 125599
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: CC1(OOC(OOC(OO1)(C)C)(C)C)C
• Canonical SMILES: CC1(C)OOC(C)(C)OOC(OO1)(C)C
• InChI: InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
• InChIKey: ZTLXICJMNFREPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexamethyl-1,2,4,5,7,8-hexaoxonane
• IUPAC Traditional name: acetone peroxide
• Synonyms: Acetone peroxide; Peroxyacetone; Mother of Satan; Acetone peroxide

Database IDs

• CAS Number: 17088-37-8
• PubChem SID: 162219949
• PubChem CID: 536100; 4380970
• Chemspider ID: 3582942
• Wikipedia Title: Acetone_peroxide

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.174672
• LogD (pH = 7.4): 2.174672
• Log P: 2.174672
• Molar Refractivity: 50.3952 cm^3
• Polarizability: 20.896715 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: White crystalline solid
• Melting Point: 91°C
• Boiling Point: 97–160 °C

Safety Information

• Main Hazard: Explosive
• Explosive Velocity: 5300 m/s; 17,384 ft/s; 3.29 miles per second
• Friction Sensitivity: High / moderate when wet
• Shock Sensitivity: High / moderate when wet
• RE Factor: .83