Benzenemethanol, alpha,alpha-dimethyl-, acetate

Base Information

• Chemical Name: Benzenemethanol, alpha,alpha-dimethyl-, acetate
• CAS No.: 3425-72-7
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 2915390090
• European Community (EC) Number: 222-322-2
• DSSTox Substance ID: DTXSID00863172
• Nikkaji Number: J205.521J
• Wikidata: Q82854431
• Mol file: 3425-72-7.mol

Synonyms:3425-72-7;EINECS 222-322-2;1-Methyl-1-phenylethyl acetate;Benzenemethanol, alpha,alpha-dimethyl-, acetate;Benzenemethanol, .alpha.,.alpha.-dimethyl-, acetate;AI3-24749;2-phenylpropan-2-yl acetate;Benzyl alcohol, alpha,alpha-dimethyl-, acetate;Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate;cumyl acetate;Benzenemethanol, ?,?-dimethyl-, acetate;SCHEMBL42458;DTXSID00863172;(1-Acetoxy-1-methylethyl)benzene;1-Methyl-1-phenylethyl acetate #;Acetic acid, 2-phenyl-2-propyl ester;Benzenemethanol, .alpha.,.alpha.-dimethyl-, 1-acetate

Chemical Property of Benzenemethanol, alpha,alpha-dimethyl-, acetate

Chemical Property:

• Vapor Pressure: 0.0773mmHg at 25°C
• Boiling Point: 227.5°Cat760mmHg
• Flash Point: 90.3°C
• PSA: 26.30000
• Density: 1.012g/cm³
• LogP: 2.48480
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzenemethanol, alpha,alpha-dimethyl-, acetate

There total 29 articles about Benzenemethanol, alpha,alpha-dimethyl-, 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: 100.0%

1-methyl-1-phenylethyl alcohol (617-94-7) + acetic anhydride (108-24-7) → cumyl acetate (3425-72-7)

Guidance literature:

With bifunctional polymer; In toluene; at 100 ℃; for 48h;

DOI:10.1055/s-0035-1560415

Reference yield: 95.0%

1-methyl-1-phenylethyl alcohol (617-94-7) + acetic anhydride (108-24-7) → cumyl acetate (3425-72-7) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); at -40 ℃; for 1.3h; Yields of byproduct given;

DOI:10.1021/jo952237x

Reference yield: 90.0%

Isopropenyl acetate (108-22-5) + 1-methyl-1-phenylethyl alcohol (617-94-7) → cumyl acetate (3425-72-7)

Guidance literature:

With Cp*2Sm(THF)2; cyclohexanone oxime acetate; In toluene; at 50 ℃; for 15h;

DOI:10.1021/jo971204+

upstream raw materials:

Isopropylbenzene

acetic acid

cumenyl chloride

zinc diacetate

Downstream raw materials:

2-Cumylcyclopentanone

1-methyl-1-phenylethyl alcohol

isopropenylbenzene

2-phenyl-2-phenylselenopropane

Refernces

• 1、 Lum,Smith. "". . p. 401,403, 406. Retrieved 1969.
• 2、 Ottenbacher, Roman V.,Bryliakova, Anna A.,Shashkov, Mikhail V.,Talsi, Evgenii P.,Bryliakov, Konstantin P.. "To Rebound or...Rebound? Evidence for the "alternative Rebound" mechanism in Ca'H Oxidations by the systems nonheme Mn Complex/H2O2/carboxylic acid". . p. 5517 - 5524. Retrieved 2021/05/31.
• 3、 Ma, Shuang,Toy, Patrick H.. "Chromatography-Free Esterification Reactions Using a Bifunctional Polymer". supporting information. p. 1207 - 1210. Retrieved 2016/05/10.