alpha,alpha,4-Trimethylphenethyl acetate

Base Information

• Chemical Name: alpha,alpha,4-Trimethylphenethyl acetate
• CAS No.: 71617-15-7
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• European Community (EC) Number: 275-707-2
• DSSTox Substance ID: DTXSID90887948
• Nikkaji Number: J298.963H
• Mol file: 71617-15-7.mol

Synonyms:alpha,alpha,4-Trimethylphenethyl acetate;71617-15-7;4,alpha,alpha-Trimethylbenzeneethanol acetate;EINECS 275-707-2;Benzeneethanol, alpha,alpha,4-trimethyl-, acetate;Benzeneethanol, alpha,alpha,4-trimethyl-, 1-acetate;Benzeneethanol, .alpha.,.alpha.,4-trimethyl-, acetate;DTXSID90887948;Acetic acid 1,1-dimethyl-2-(4-methylphenyl)ethyl ester;Benzeneethanol, .alpha.,.alpha.,4-trimethyl-, 1-acetate

Chemical Property of alpha,alpha,4-Trimethylphenethyl acetate

Chemical Property:

• Boiling Point: 278.6oC at 760 mmHg
• Flash Point: 105.8oC
• PSA: 26.30000
• Density: 0.991g/cm3
• LogP: 2.87920
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 213

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha,alpha,4-Trimethylphenethyl acetate

There total 2 articles about alpha,alpha,4-Trimethylphenethyl acetate 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: 66.0%

[bis(acetoxy)iodo]benzene (3240-34-4) + 2,2-dimethyl-3-(4-methylphenyl)propanoic acid (57145-23-0) → 2-methyl-1-(4-tolyl)propan-2-yl acetate (71617-15-7)

Guidance literature:

With iodine; In dichloromethane; acetic acid; at 20 ℃; for 6h; Inert atmosphere; Irradiation;

DOI:10.3762/bjoc.14.92

Reference yield:

2-(4'-methylphenyl)-2-methylpropyl tosylate (73032-74-3) + acetic acid (64-19-7,77671-22-8) → p-methyl-β,β-dimethylstyrene (5916-22-3) + 3-(p-methylphenyl)-2-methylpropene (40296-92-2) + 2-methyl-1-(4-tolyl)propan-2-yl acetate (71617-15-7)

Guidance literature:

Rate constant; Mechanism; Product distribution; activation volume, var.: temp., pressure;

DOI:10.1246/cl.1980.1533

upstream raw materials:

2-(4'-methylphenyl)-2-methylpropyl tosylate

acetic acid

[bis(acetoxy)iodo]benzene

2,2-dimethyl-3-(4-methylphenyl)propanoic acid