2,4,6-Trimethylphenyl 2,2-dimethylpropanoate

Base Information

• Chemical Name: 2,4,6-Trimethylphenyl 2,2-dimethylpropanoate
• CAS No.: 54644-40-5
• Molecular Formula: C14H20O2
• Molecular Weight: 220.312
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID00203079
• Nikkaji Number: J122.324K
• Wikidata: Q83076439
• Mol file: 54644-40-5.mol

Synonyms:54644-40-5;2,4,6-Trimethylphenyl 2,2-dimethylpropanoate;Propanoic acid, 2,2-dimethyl-, 2,4,6-trimethylphenyl ester;Mesityl pivalate;Mesityl pivalate #;Pivalic acid mesityl ester;DTXSID00203079;LQPZFAMVTOHECS-UHFFFAOYSA-N

Chemical Property of 2,4,6-Trimethylphenyl 2,2-dimethylpropanoate

Chemical Property:

• Vapor Pressure: 0.00305mmHg at 25°C
• Boiling Point: 284°Cat760mmHg
• Flash Point: 104°C
• PSA: 26.30000
• Density: 0.977g/cm³
• LogP: 3.56330
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)OC(=O)C(C)(C)C)C

Technology Process of 2,4,6-Trimethylphenyl 2,2-dimethylpropanoate

There total 3 articles about 2,4,6-Trimethylphenyl 2,2-dimethylpropanoate 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: 91.0%

Mesitol (527-60-6) + pivaloyl chloride (3282-30-2) → 1-(2',2'-dimethylpropyloxy)-2,4,6-trimethylbenzene (54644-40-5)

Guidance literature:

Mesitol; With n-butyllithium; In tetrahydrofuran; hexane; at 0 ℃; for 0.166667h;

pivaloyl chloride; In tetrahydrofuran; hexane; at 0 ℃; for 1h;

DOI:10.1055/s-2005-918501

Reference yield: 77.0%

iodomesitylene (4028-63-1) + Trimethylacetic acid (75-98-9) → 1-(2',2'-dimethylpropyloxy)-2,4,6-trimethylbenzene (54644-40-5)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; 1,3-bis((pentafluorophenyl)methyl)-1H-imidazol-3-ium bromide; silver carbonate; In 1,4-dioxane; at 100 ℃; for 36h; Molecular sieve;

DOI:10.1021/acs.orglett.8b00775

Reference yield: 75.0%

1,3,5-trimethyl-benzene (108-67-8) + Trimethylacetic acid (75-98-9) → 1-(2',2'-dimethylpropyloxy)-2,4,6-trimethylbenzene (54644-40-5)

Guidance literature:

With (triphenylphosphine)gold(I) chloride; [bis(acetoxy)iodo]benzene; at 110 ℃;

DOI:10.1021/ol202577c

upstream raw materials:

Mesitol

pivaloyl chloride

1,3,5-trimethyl-benzene

Trimethylacetic acid

Downstream raw materials:

Mesitol

1-tert-butyl-2,4,6-trimethylbenzene

Refernces

• 1、 Pradal, Alexandre,Toullec, Patrick Y.,Michelet, Veronique. "Gold-catalyzed oxidative acyloxylation of arenes". supporting information; experimental part. p. 6086 - 6089. Retrieved 2011/12/22.