1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane

• ChemBase ID: 137775
• Molecular Formular: C17H34O4
• Molecular Mass: 302.44946
• Monoisotopic Mass: 302.24570957
• SMILES: CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C
• Canonical SMILES: CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C
• InChI: InChI=1S/C17H34O4/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7/h13H,10-12H2,1-9H3
• InChIKey: NALFRYPTRXKZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
• IUPAC Traditional name: 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
• Synonyms: Luperox® 231XL40; 1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane, blend with calcium carbonate and silica; 1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane; Luperox® 231, 1,1-Bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane; 1,1-二(叔丁基过氧)-3,3,5-三甲基环己烷，混合碳酸钙和二氧化硅; 1,1-二(叔丁基过氧)-3,3,5-三甲基环己烷; 1,1-二(叔丁基过氧)-3,3,5-三甲基环己烷 (Luperox® 231)

Database IDs

• CAS Number: 6731-36-8
• EC Number: 229-782-3
• MDL Number: MFCD00084801
• PubChem SID: 162232036; 24871659
• PubChem CID: 93038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.270203
• LogD (pH = 7.4): 5.270203
• Log P: 5.270203
• Molar Refractivity: 83.8121 cm^3
• Polarizability: 34.081226 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥50 °C (SADT)(lit.)
• Flash Point: 113 °F; 45 °C
• Density: 0.904 g/mL at 25 °C
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• RTECS: SD8600000
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 3101; 3110
• German water hazard class: 2; 3
• Hazard Class: 5.2
• Risk Statements: 7-36/37/38; 7-37/38-41
• Safety Statements: 3/7-14-26-36/37/39; 7-17-26-36/37/39-47
• GHS Pictograms: GHS01; GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H241-H315-H319-H335; H242-H315-H319-H335
• GHS Precautionary statements: P220-P261-P280-P305 + P351 + P338-P410 + P412; P220-P261-P280-P305 + P351 + P338-P410-P412
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3101 5.2; UN 3110 5.2
• Storage Temperature: 2-8°C

Product Information

• Purity: 92%
• Contains: 10 wt. % silica; 47 wt. % calcium carbonate
• Linear Formula: [(CH3)3COO]2C6H7(CH3)3

DETAILS

Sigma Aldrich - 513539

Application
Polymerization initiator
Legal Information
Product of Arkema Inc.
Luperox is a registered trademark of Arkema Inc.

Sigma Aldrich - 479896

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