1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene

• ChemBase ID: 137935
• Molecular Formular: C20H34O4
• Molecular Mass: 338.48156
• Monoisotopic Mass: 338.24570957
• SMILES: CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C
• Canonical SMILES: CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C
• InChI: InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3
• InChIKey: UBRWPVTUQDJKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene
• IUPAC Traditional name: 1,3-bis[2-(tert-butylperoxy)propan-2-yl]benzene
• Synonyms: Bis[1-(tert-butylperoxy)-1-methylethyl]benzene

Database IDs

• CAS Number: 25155-25-3
• EC Number: 246-678-3
• MDL Number: MFCD00137470
• PubChem SID: 162232195
• PubChem CID: 16654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.595361
• LogD (pH = 7.4): 5.595361
• Log P: 5.595361
• Molar Refractivity: 97.08 cm^3
• Polarizability: 38.86452 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥80 °C (SADT)(lit.); 44-48 °C(lit.)

Safety Information

• RTECS: SD8431900
• European Hazard Symbols: Oxidising (O)
• UN Number: 3106
• German water hazard class: 1
• Hazard Class: 5.2
• Risk Statements: 7
• Safety Statements: 3/7-17-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H242
• GHS Precautionary statements: P220-P280-P412-P420
• Personal Protective Equipment: 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
• RID/ADR: UN 3106 5.2

Product Information

• Purity: 96%
• Compostion: active oxygen content, 9 wt. %
• t1/2: 10 hr(110 °C)
• Linear Formula: C6H4[C(CH3)2OOC(CH3)3]2

DETAILS

Sigma Aldrich - 441716

Application
Free radical polymerization initiator.Initiates degradation of polypropylene, initiates polymerization and cross-links elastomers and olefins. Acts as a synergist in halogen-containing fire retardant plastics.