alpha,4-Dimethylbenzyl acetate

Base Information

• Chemical Name: alpha,4-Dimethylbenzyl acetate
• CAS No.: 19759-40-1
• Deprecated CAS: 115630-95-0,86561-30-0
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.231
• European Community (EC) Number: 243-273-3
• DSSTox Substance ID: DTXSID40864901
• Nikkaji Number: J225.266J
• Mol file: 19759-40-1.mol

Synonyms:alpha,4-Dimethylbenzyl acetate;19759-40-1;1-(4-methylphenyl)ethyl acetate;EINECS 243-273-3;Benzyl alcohol, p,alpha-dimethyl-, acetate;Benzenemethanol, alpha,4-dimethyl-, acetate;Benzenemethanol, .alpha.,4-dimethyl-, acetate;Benzenemethanol, alpha,4-dimethyl-, 1-acetate;Benzenemethanol, ?,4-dimethyl-, acetate;alpha,4-dimethylbenzylacetate;1-(p-methylphenyl)ethyl acetate;SCHEMBL13777889;1(4-methylphenyl) ethyl acetate;DTXSID40864901;1-(4-Methylphenyl)ethanol acetate;Acetic acid 1-p-tolyl-ethyl ester;Benzyl alcohol, p,.alpha.-dimethyl-, acetate;Benzenemethanol, .alpha.,4-dimethyl-, 1-acetate

Chemical Property of alpha,4-Dimethylbenzyl acetate

Chemical Property:

• Boiling Point: 233.6°Cat760mmHg
• Flash Point: 94.6°C
• PSA: 26.30000
• Density: 1.013g/cm³
• LogP: 2.61910
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha,4-Dimethylbenzyl acetate

There total 32 articles about alpha,4-Dimethylbenzyl 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: 99.0%

Isopropenyl acetate (108-22-5) + CH3C6H4CH(CH3)OH (536-50-5) → 1-(4-methylphenyl)ethyl acetate (86561-30-0,19759-40-1)

Guidance literature:

With dichloro(η⁶-p-cymene)(1-butyl-3-cyclohexylimidazolin-2-ylidene) ruthenium(II); potassium tert-butylate; sodium carbonate; In toluene; at 60 ℃; for 4h; Schlenk technique; Inert atmosphere; Enzymatic reaction;

DOI:10.1021/cs500988a

Reference yield: 98.0%

(R,S)-2-(4'-methylphenyl) propionic acid (938-94-3) + sodium acetate (127-09-3) + acetic acid (64-19-7,77671-22-8) → 1-(4-methylphenyl)ethyl acetate (86561-30-0,19759-40-1)

Guidance literature:

at 40 ℃; Electrochemical reaction;

DOI:10.1039/d1gc00201e

Reference yield: 89.0%

acetic acid tert-butyl ester (540-88-5) + CH3C6H4CH(CH3)OH (536-50-5) → 1-(4-methylphenyl)ethyl acetate (86561-30-0,19759-40-1)

Guidance literature:

With sodium t-butanolate; In toluene; at 100 ℃; for 1h; Sealed tube;

DOI:10.1039/C8OB02411A

upstream raw materials:

CH₃C₆H₄CH(CH₃)OH

acetic acid

methyl magnesium iodide

4-methyl-benzaldehyde

Downstream raw materials:

(S)-1-(4-Methylphenyl)ethanol

(R)-1-(4-methylphenyl)ethanol

(S)-1-(4-methylphenyl)ethanol acetate

1-(para-methylphenyl)-1-azidoethane