tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide

Base Information

• Chemical Name: tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide
• CAS No.: 52031-76-2
• Molecular Formula: C14H22 O2
• Molecular Weight: 222.327
• Hs Code.: 2909600000
• European Community (EC) Number: 257-621-7
• UNII: 041XBG8VQM
• DSSTox Substance ID: DTXSID20200005
• Nikkaji Number: J279.430F
• Wikidata: Q83073023
• Mol file: 52031-76-2.mol

Synonyms:52031-76-2;EINECS 257-621-7;tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide;041XBG8VQM;UNII-041XBG8VQM;DTXSID20200005;TERT-BUTYL 4-METHYLCUMYL PEROXIDE;(4-Methyl-alpha,alpha-dimethylbenzyl)tert-butyl peroxide;TERT-BUTYL 2-(P-METHYLPHENYL)ISOPROPYL PEROXIDE;Peroxide, 1,1-dimethylethyl 1-methyl-1-(4-methylphenyl)ethyl;1,1-DIMETHYLETHYL 1-METHYL-1-(4-METHYLPHENYL)ETHYL PEROXIDE

Chemical Property of tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide

Chemical Property:

• Vapor Pressure: 0.011mmHg at 25°C
• Boiling Point: 271°C at 760 mmHg
• Flash Point: 76.3°C
• PSA: 18.46000
• Density: 0.947g/cm³
• LogP: 3.97680
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 222.161979940
• Heavy Atom Count: 16
• Complexity: 207

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)OOC(C)(C)C

Technology Process of tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide

There total 4 articles about tert-Butyl 1-methyl-1-(4-tolyl)ethyl peroxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

tert.-butylhydroperoxide (75-91-2) + 4-methylisopropylbenzene (99-87-6) → 1,1-dimethylethyl-1-methyl(4-methylphenyl)ethyl peroxide (52031-76-2)

Guidance literature:

With Ru^III-Montmorillonite K₁₀; In acetonitrile; for 4h; Heating;

DOI:10.1016/S0040-4020(99)00252-5

Reference yield:

tert.-butylhydroperoxide (75-91-2) + p-cymene-8-ol (1197-01-9) → 1,1-dimethylethyl-1-methyl(4-methylphenyl)ethyl peroxide (52031-76-2)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane;

DOI:10.1016/0040-4039(95)01534-O

Reference yield:

para-methylphenylmagnesium bromide (4294-57-9) → 1,1-dimethylethyl-1-methyl(4-methylphenyl)ethyl peroxide (52031-76-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: p-toluenesulfonic acid / decane; CH₂Cl₂ / 20 °C

With toluene-4-sulfonic acid; In decane; ethanol; dichloromethane; 1: Grignard reaction;

DOI:10.1021/jo0163041

upstream raw materials:

tert.-butylhydroperoxide

4-methylisopropylbenzene

p-cymene-8-ol

para-methylphenylmagnesium bromide

Refernces

• 1、 Nikalje, Milind D.,Sudalai. "Catalytic selective oxidation of alkyl arenes to aryl tert. butyl peroxides with TBHP over Ru-exchanged Montmorillonite K10". . p. 5903 - 5908. Retrieved 2007/10/03.
• 2、 Minisci, Francesco,Fontana, Francesca,Araneo, Silvia,Recupero, Francesco. "New Syntheses of Mixed Peroxides under Gif-Barton Oxidation of Alkylbenzenes, Conjugated Alkenes and Alkanes; a Free-radical Mechanism". . p. 1823 - 1824. Retrieved 2007/10/02.