Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester

Base Information

• Chemical Name: Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester
• CAS No.: 22313-62-8
• Molecular Formula: C12H16 O3
• Molecular Weight: 208.257
• Hs Code.: 2918300090
• European Community (EC) Number: 244-906-6
• UNII: HTF5MWA6ME
• DSSTox Substance ID: DTXSID2066779
• Nikkaji Number: J285.481C
• Wikidata: Q81993364
• Mol file: 22313-62-8.mol

Synonyms:22313-62-8;Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester;tert-Butyl 2-methylperbenzoate;tert-butyl 2-methylbenzenecarboperoxoate;tert-Butyl peroxy-o-methylbenzoate;HTF5MWA6ME;EINECS 244-906-6;UNII-HTF5MWA6ME;SCHEMBL6055000;DTXSID2066779;TERT-BUTYL O-METHYLPERBENZOATE;TERT-BUTYL 2-METHYLBENZOYL PEROXIDE;2-Methylperbenzoic acid 1,1-dimethylethyl ester;2-Methyl-benzenecarboperoxoic acid tert-butyl ester

Chemical Property of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester

Chemical Property:

• Vapor Pressure: 0.000595mmHg at 25°C
• Boiling Point: 310.6°Cat760mmHg
• Flash Point: 118°C
• PSA: 35.53000
• Density: 1.043g/cm³
• LogP: 2.88190
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(=O)OOC(C)(C)C

Technology Process of Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester

There total 4 articles about Benzenecarboperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester 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: 98.0%

tert.-butylhydroperoxide (75-91-2) + ortho-toluoyl chloride (933-88-0) → 2-Methylperbenzoic acid tert-butyl ester (22313-62-8)

Guidance literature:

With pyridine; In water; for 12h; Ambient temperature;

DOI:10.1055/s-1987-27991

Reference yield: 86.0%

tert.-butylhydroperoxide (75-91-2) + 2-methyl-benzyl alcohol (89-95-2) → 2-Methylperbenzoic acid tert-butyl ester (22313-62-8)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In water; at 20 ℃; for 16h;

DOI:10.1039/c5ra27500h

Reference yield: 70.0%

tert.-butylhydroperoxide (75-91-2) + 2-tolylmethylnitrile (22364-68-7) → 2-Methylperbenzoic acid tert-butyl ester (22313-62-8)

Guidance literature:

With copper diacetate; In neat (no solvent); at 20 ℃; for 5h; Green chemistry;

DOI:10.1039/c6ra27921j

upstream raw materials:

tert.-butylhydroperoxide

ortho-toluoyl chloride

2-methyl-benzyl alcohol

2-tolylmethylnitrile

Downstream raw materials:

2-Methyl-benzoic acid 2,2-diisopropyl-[1,3]dioxolan-4-yl ester

2-Methyl-benzoic acid 2,2-diphenyl-[1,3]dioxolan-4-yl ester

ethyl 6-methyl-2-[(2-methylbenzoyl)oxy]-1,4-dioxaspiro[4.5]decane-6-carboxylate

2-Methyl-benzoic acid 2-(2-isobutoxycarbonyl-ethyl)-2-isopropyl-[1,3]dioxolan-4-yl ester

Refernces

• 1、 Zhang, Hui,Dong, Dao-Qing,Hao, Shuang-Hong,Wang, Zu-Li. "Bu4NI-catalyzed construction of tert-butyl peresters from alcohols". . p. 8465 - 8468. Retrieved 2016/02/09.
• 2、 Antolini, Luciano,Benassi, Rois,Ghelli, Stefano,Folli, Ugo,Sbardellati, Silvia,Taddei, Ferdinando. "The Influence of Steric Constraints on the Conformational Properties and on the 17O NMR Shielding of ortho-Substituted Perbenzoates". . p. 1907 - 1913. Retrieved 2007/10/02.