1,1-bis(tert-butylperoxy)cyclohexane

• ChemBase ID: 151000
• Molecular Formular: C14H28O4
• Molecular Mass: 260.36972
• Monoisotopic Mass: 260.19875938
• SMILES: CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C
• Canonical SMILES: CC(OOC1(CCCCC1)OOC(C)(C)C)(C)C
• InChI: InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3
• InChIKey: HSLFISVKRDQEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(tert-butylperoxy)cyclohexane
• IUPAC Traditional name: 1,1-bis(tert-butylperoxy)cyclohexane
• Synonyms: 1,1-Bis(tert-butylperoxy)cyclohexane solution; Luperox® 331M80, 1,1-Bis(tert-butylperoxy)cyclohexane solution; 1,1-二(叔丁基过氧)环己烷 溶液; Luperox® 331M80, 1,1-双（叔丁基）环己烷 溶液

Database IDs

• CAS Number: 3006-86-8
• MDL Number: MFCD00084800
• PubChem SID: 24877839; 162245159
• PubChem CID: 76359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.396118
• LogD (pH = 7.4): 4.396118
• Log P: 4.396118
• Molar Refractivity: 70.2398 cm^3
• Polarizability: 28.565462 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 °C (SADT)
• Flash Point: 154.4 °F; 68 °C
• Density: 0.891 g/mL at 25 °C
• Refractive Index: n20/D 1.435

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 3103
• German water hazard class: 3
• Hazard Class: 5.2
• Risk Statements: 45-7-36/37/38-65
• Safety Statements: 53-3/7-14-26-36/37/39-45-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H242-H304-H315-H319-H335-H340-H350
• GHS Precautionary statements: P201-P220-P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3103 5.2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~80 wt. % in odorless mineral spirits
• Compostion: active oxygen content, ~9.7 wt. %
• Linear Formula: C6H10[OOC(CH3)3]2

DETAILS

Sigma Aldrich - 531758

Application
Polymerization initiator.
Packaging
500 mL in poly bottle
Legal Information
Product of Arkema Inc.
Luperox is a registered trademark of Arkema Inc.