3,5,5-Trimethylhexanoyl peroxide

Base Information

• Chemical Name: 3,5,5-Trimethylhexanoyl peroxide
• CAS No.: 3851-87-4
• Deprecated CAS: 2374254-51-8
• Molecular Formula: C18H34O4
• Molecular Weight: 314.466
• Hs Code.: 28299080
• European Community (EC) Number: 223-356-0
• DSSTox Substance ID: DTXSID60863279
• Nikkaji Number: J1.259I
• Mol file: 3851-87-4.mol

Synonyms:3,5,5-Trimethylhexanoyl peroxide;3851-87-4;Bis(1-oxo-3,5,5-trimethylhexyl)peroxide;Peroxide, bis(3,5,5-trimethyl-1-oxohexyl);3,5,5-trimethylhexanoyl 3,5,5-trimethylhexaneperoxoate;EINECS 223-356-0;di(3,5,5-trimethylhexanoyl) peroxide;Bis(3,5,5-trimethylhexanoyl) peroxide;Bis(3,5,5-trimethyl-1-oxohexyl) peroxide;EC 223-356-0;di (3,5,5-trimethylhexanoyl) peroxide;DTHP;SCHEMBL94333;DTXSID60863279;Bis(3,5,5-trimethyl-1-oxohexyl)peroxide

Chemical Property of 3,5,5-Trimethylhexanoyl peroxide

Chemical Property:

• Appearance/Colour: white crystals or powder
• Vapor Pressure: 2.37E-05mmHg at 25°C
• Melting Point: 79oC
• Refractive Index: 1.445
• Boiling Point: 359.5 °C at 760 mmHg
• Flash Point: 149.8 °C
• PSA: 52.60000
• Density: 0.943 g/cm³
• LogP: 4.91260
• Water Solubility.: 10mg/L at 5℃
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 314.24570956
• Heavy Atom Count: 22
• Complexity: 324

Purity/Quality:

99% ^*data from raw suppliers

3,5,5-TRIMETHYLHEXANOYL PEROXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): O,Xi,Xn,T
• Hazard Codes: O,Xi,Xn,T

MSDS Files:

Useful:

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

Technology Process of 3,5,5-Trimethylhexanoyl peroxide

There total 2 articles about 3,5,5-Trimethylhexanoyl 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: 94.0%

3,5,5-trimethylhexanoic acid (3302-10-1) → bis(3,5,5-trimethylhexanoyl) peroxide (3851-87-4)

Guidance literature:

With dihydrogen peroxide; In pentane; at 70 - 80 ℃; for 8h; Solvent; Temperature;

Reference yield: 92.3%

isononanoyl chloride (36727-29-4) → bis(3,5,5-trimethylhexanoyl) peroxide (3851-87-4)

Guidance literature:

With dihydrogen peroxide; In water; at 26 - 32 ℃;

Reference yield: 69.0%

2-naphthylethylene (827-54-3,28406-56-6) + bis(3,5,5-trimethylhexanoyl) peroxide (3851-87-4) + phenylboronic acid (98-80-6) → 2-(4,6,6-trimethyl-1-phenylheptyl)naphthalene

Guidance literature:

With tetrakis(actonitrile)copper(I) hexafluorophosphate; 2,6-bis[4′-isopropyloxazolin-2′-yl]pyridine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.9b04392

upstream raw materials:

isononanoyl chloride

3,5,5-trimethylhexanoic acid

Downstream raw materials:

2,2,4-trimethylpentane

2,4,4-trimethylpentan-1-ol

2,2,4,7,9,9-hexamethyldecane

3,5,5-trimethylhexanoic acid

Refernces

• 1、 Zhu, Xiaotao,Su, Muqiao,Zhang, Qi,Li, Yajun,Bao, Hongli. "Cu-Catalyzed Alkylarylation of Vinylarenes with Masked Alkyl Electrophiles". supporting information. p. 620 - 625. Retrieved 2020/01/02.
• 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.