tert-Butyl peroxyisobutyrate

Base Information

• Chemical Name: tert-Butyl peroxyisobutyrate
• CAS No.: 109-13-7
• Molecular Formula: C8H16 O3
• Molecular Weight: 160.213
• Hs Code.: 2918300090
• European Community (EC) Number: 203-650-5
• UN Number: 3115,3101
• DSSTox Substance ID: DTXSID1059363
• Nikkaji Number: J2.431G
• Wikidata: Q72503992
• Mol file: 109-13-7.mol

Synonyms:tert-Butyl peroxyisobutyrate;109-13-7;tert-butyl 2-methylpropaneperoxoate;PROPANEPEROXOIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER;EINECS 203-650-5;EC 203-650-5;TBPI;t-butyl perisobutyrate;SCHEMBL21417;DTXSID1059363;NA2142;NA2562;UN2142;UN2562;AKOS006275424;PEROXYPROPANOATE, 2-METHYL-, T-BUTYL

Chemical Property of tert-Butyl peroxyisobutyrate

Chemical Property:

• Vapor Pressure: 1.88mmHg at 25°C
• Melting Point: -46oC
• Refractive Index: 1.4370 (estimate)
• Boiling Point: 165.4 °C at 760 mmHg
• Flash Point: 50.6 °C
• PSA: 35.53000
• Density: 0.937 g/cm³
• LogP: 1.91570
• Water Solubility.: 3.96g/L at 20℃
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 160.109944368
• Heavy Atom Count: 11
• Complexity: 133
• Transport DOT Label: Organic Peroxide,Organic Peroxide Explosive

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Flammable, dangerous fire risk. Oxidizing agent.
• Hazard Codes: Flammable, dangerous fire risk. Oxidizing agent.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OOC(C)(C)C
• Uses: Polymerization catalyst.

Technology Process of tert-Butyl peroxyisobutyrate

There total 6 articles about tert-Butyl peroxyisobutyrate 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: 92.8%

tert.-butylhydroperoxide (75-91-2) + isobutyryl chloride (79-30-1) → tert-butyl peroxyisobutyrate (109-13-7)

Guidance literature:

With potassium hydroxide; In water; at 11 - 12 ℃;

Reference yield: 75.0%

tert.-butylhydroperoxide (75-91-2) + isobutyric Acid (79-31-2) → tert-butyl peroxyisobutyrate (109-13-7)

Guidance literature:

tert.-butylhydroperoxide; isobutyric 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:10.1002/asia.201800534

Reference yield:

tert.-butylhydroperoxide (75-91-2) + benzyl 2-methylpropanoate (103-28-6) + aluminum tri-tert-butoxide (556-91-2) → tert-butyl peroxyisobutyrate (109-13-7) + benzaldehyde (100-52-7) + acetone (67-64-1) + isobutyric Acid (79-31-2) + benzyl alcohol (100-51-6,185532-71-2) + tert-butyl alcohol (75-65-0)

Guidance literature:

In benzene; at 20 ℃; for 3h; Product distribution; Mechanism;

upstream raw materials:

tert.-butylhydroperoxide

isobutyryl chloride

2-hydroperoxy-2,4-dimethyl-pentan-3-one

phenylacetyl chloride

Downstream raw materials:

methane

acetone

tert-butyl alcohol

(E)-(3-methylbut-1-en-1-yl)benzene

Refernces

• 1、 Neuman,Pankratz. "". . p. 8372,8373. Retrieved 1973.
• 2、 Ge, Liang,Jian, Wujun,Zhou, Huan,Chen, Shaowei,Ye, Changqing,Yu, Fei,Qian, Bo,Li, Yajun,Bao, Hongli. "Iron-Catalyzed Vinylic C?H Alkylation with Alkyl Peroxides". supporting information. p. 2522 - 2528. Retrieved 2018/08/01.
• 3、 -. "Method for producing acyl peroxides". Page/Page column 5. . Retrieved 2010/02/17.