Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester

Base Information

• Chemical Name: Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester
• CAS No.: 4511-39-1
• Molecular Formula: C12H16 O3
• Molecular Weight: 208.257
• Hs Code.: 2918300090
• European Community (EC) Number: 224-831-5
• DSSTox Substance ID: DTXSID2063503
• Nikkaji Number: J167.489G
• Wikidata: Q81990783
• Mol file: 4511-39-1.mol

Synonyms:4511-39-1;Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester;2-methylbutan-2-yl benzenecarboperoxoate;KD 1 (peroxide);Experox 5100;tert-Pentyl perbenzoate;tert-Amyl peroxybenzoate;ESP 5100;EINECS 224-831-5;t-amylperoxybenzoate;SCHEMBL25264;Perbenzoic acid tert-amyl ester;DTXSID2063503;Peroxybenzoic acid, tert-pentyl ester

Chemical Property of Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester

Chemical Property:

• Vapor Pressure: 0.00123mmHg at 25°C
• Refractive Index: n20/D 1.501(lit.)
• Boiling Point: 298.9°Cat760mmHg
• Flash Point: 111.6°C
• PSA: 35.53000
• Density: 1.042g/cm³
• LogP: 2.96360
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 205

Purity/Quality:

95%, ^*data from raw suppliers

TERT-AMYL PEROXYBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: O,Xi
• Statements: 7-10-36/37/38
• Safety Statements: 14-26-3/7-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C)OOC(=O)C1=CC=CC=C1

Technology Process of Benzenecarboperoxoic acid, 1,1-dimethylpropyl ester

There total 4 articles about Benzenecarboperoxoic acid, 1,1-dimethylpropyl 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: 78.0%

tert-amyl hydroperoxide (3425-61-4) + benzoic acid (65-85-0,8013-63-6) → tert-pentyl benzoperoxoate (4511-39-1)

Guidance literature:

tert-amyl hydroperoxide; benzoic acid; With dmap; In dichloromethane; water; at 0 ℃; for 0.166667h; Inert atmosphere;

With dicyclohexyl-carbodiimide; In dichloromethane; water; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/c7cc08362a

Reference yield:

tert-Amyl alcohol (75-85-4) + benzoic acid (65-85-0,8013-63-6) → tert-pentyl benzoperoxoate (4511-39-1)

Guidance literature:

tert-Amyl alcohol; benzoic acid; With tert.-butylhydroperoxide; dmap; In dichloromethane; water; at -15 ℃; for 0.166667h; Inert atmosphere;

With dicyclohexyl-carbodiimide; In dichloromethane; water; at -15 - -10 ℃; for 1.5h; Inert atmosphere;

DOI:10.1002/anie.201612365

Reference yield:

tert-amyl hydroperoxide (3425-61-4) + benzoyl chloride (98-88-4) → tert-pentyl benzoperoxoate (4511-39-1)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/ja01208a033

upstream raw materials:

tert-amyl hydroperoxide

benzoyl chloride

tert-Amyl alcohol

benzoic acid

Downstream raw materials:

N-(1-phenylbutyl)acetamide

1-(4-methylphenyl)butan-1-one

Refernces

• 1、 Jian, Wujun,Ge, Liang,Jiao, Yihang,Qian, Bo,Bao, Hongli. "Iron-Catalyzed Decarboxylative Alkyl Etherification of Vinylarenes with Aliphatic Acids as the Alkyl Source". supporting information. p. 3650 - 3654. Retrieved 2017/03/21.