tert-Butyl peroxy-2-ethylhexanoate

Base Information

• Chemical Name: tert-Butyl peroxy-2-ethylhexanoate
• CAS No.: 3006-82-4
• Molecular Formula: C12H24O3
• Molecular Weight: 216.321
• European Community (EC) Number: 221-110-7
• UN Number: 3113
• UNII: KGA9W7ZS5I
• DSSTox Substance ID: DTXSID0027511
• Nikkaji Number: J3.044I
• Wikidata: Q27282239
• Mol file: 3006-82-4.mol

Synonyms:Peroxyhexanoicacid, 2-ethyl-, tert-butyl ester (7CI,8CI);Chaloxyd P 1310;Chaloxyd P 1327;Esperox 28;Interox TBPEH;Luperox 26;Luperox 26M50;Lupersol PDO;LupersolPMS;Perbutyl O;Percure O;TBPEH-LA-M 2;Trigonox 21;Trigonox 210P50;Trigonox 21C50;Trigonox 21C70;Trigonox 21OP050;Trigonox 21S;Trigonox T 21S;tert-Butyl 2-ethylhexaneperoxoate;tert-Butyl 2-ethylperhexanoate;tert-Butyl2-ethylperoxyhexanoate;tert-Butyl peroxy-2-ethylhexanoate;

Chemical Property of tert-Butyl peroxy-2-ethylhexanoate

Chemical Property:

• Appearance/Colour: Colorless liquid with a sweet odor.
• Vapor Pressure: 0.0236mmHg at 25°C
• Melting Point: -30 °C
• Refractive Index: 1.429
• Boiling Point: 248.9 °C at 760 mmHg
• PKA: -4.8[at 20 ℃]
• Flash Point: 71.8 °C
• PSA: 35.53000
• Density: 0.913 g/cm³
• LogP: 3.47610
• Water Solubility.: 46.3mg/L at 20℃
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 216.17254462
• Heavy Atom Count: 15
• Complexity: 182
• Transport DOT Label: Organic Peroxide

Purity/Quality:

≥ 97.0%, ^*data from raw suppliers

TERT-BUTYL PEROXY-2-ETHYLHEXANOATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OOC(C)(C)C

Technology Process of tert-Butyl peroxy-2-ethylhexanoate

There total 2 articles about tert-Butyl peroxy-2-ethylhexanoate 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: 98.5%

tert.-butylhydroperoxide (75-91-2) + 2-ethylhexanoic acid chloride (760-67-8) → tertiary butyl per-2-ethylhexanoate (3006-82-4)

Guidance literature:

With potassium hydroxide; In water; at 27 - 35 ℃;

Reference yield: 93.0%

tert.-butylhydroperoxide (75-91-2) + 2-Ethylhexanoic acid (149-57-5) → tertiary butyl per-2-ethylhexanoate (3006-82-4)

Guidance literature:

With titanium silicon molecular sieve composite catalyst D; In toluene; at 10 ℃; for 2h; Temperature; Reagent/catalyst;

Reference yield: 85.0%

tertiary butyl per-2-ethylhexanoate (3006-82-4) + 5-(4-nitrophenyl)-2H-tetrazole (16687-60-8) → 2-(heptan-3-yl)-5-(4-nitrophenyl)-2H-tetrazole

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In acetonitrile; at 100 ℃; for 6h; regioselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.9b02875

upstream raw materials:

tert.-butylhydroperoxide

2-ethylhexanoic acid chloride

2-Ethylhexanoic acid

Downstream raw materials:

acetone

tert-butyl alcohol

(3-ethylhept-1-yn-1-yl)benzene

2-(3-heptyl)benzothiazole

Refernces

• 1、 -. "Method for producing alkyl peroxycarboxylate based on titanium silicalite molecular sieve composite catalyst". Paragraph 0058-0061. . Retrieved 2021/04/17.
• 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.