1-[(1-hydroperoxycyclohexyl)peroxy]cyclohexan-1-ol

• ChemBase ID: 137807
• Molecular Formular: C12H22O5
• Molecular Mass: 246.30008
• Monoisotopic Mass: 246.1467238
• SMILES: C1CCC(CC1)(O)OOC1(CCCCC1)OO
• Canonical SMILES: OOC1(CCCCC1)OOC1(O)CCCCC1
• InChI: InChI=1S/C12H22O5/c13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13-14H,1-10H2
• InChIKey: UICXTANXZJJIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroperoxycyclohexyl)peroxy]cyclohexan-1-ol
• IUPAC Traditional name: cyclohexanone peroxide
• Synonyms: Cyclohexanone peroxide solution; 过氧化环己酮 溶液

Database IDs

• CAS Number: 12262-58-7
• MDL Number: MFCD00003856
• PubChem SID: 162232068
• PubChem CID: 6521

CALCULATED PROPERTIES

• Acid pKa: 11.086746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0624204
• LogD (pH = 7.4): 3.0623324
• Log P: 3.0624216
• Molar Refractivity: 60.8486 cm^3
• Polarizability: 24.76972 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C

Safety Information

• European Hazard Symbols: Explosive (E); Toxic (T)
• UN Number: 3105
• German water hazard class: 1
• Hazard Class: 5.2
• Risk Statements: 60-61-3-7-22-34
• Safety Statements: 53-3/7-14-26-35-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H335-H360FD
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3105 5.2

Product Information

• Concentration: 50% in dioctyl phthalate
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H22O5