(2-Methyl-2-phenylpropyl) acetate

Base Information

• Chemical Name: (2-Methyl-2-phenylpropyl) acetate
• CAS No.: 18755-52-7
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• NSC Number: 190961
• DSSTox Substance ID: DTXSID10307390
• Nikkaji Number: J3.396.964C
• Wikidata: Q82054776
• Mol file: 18755-52-7.mol

Synonyms:18755-52-7;neophyl acetate;(2-methyl-2-phenylpropyl) acetate;Benzeneethanol, b,b-dimethyl-, 1-acetate;(2-METHYL-2-PHENYL-PROPYL) ACETATE;NSC190961;2-METHYL-2-PHENYLPROPYL ACETATE;SCHEMBL111213;DTXSID10307390;(2-methyl-2-phenylpropyl)acetate;PEBXDRHRHPKKHS-UHFFFAOYSA-N;NSC-190961;Acetic acid 2-methyl-2-phenyl-propyl ester

Chemical Property of (2-Methyl-2-phenylpropyl) acetate

Chemical Property:

• Vapor Pressure: 0.0151mmHg at 25°C
• Boiling Point: 256.8°Cat760mmHg
• Flash Point: 100.8°C
• PSA: 26.30000
• Density: 0.998g/cm³
• LogP: 2.52730
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 191

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (2-Methyl-2-phenylpropyl) acetate

There total 9 articles about (2-Methyl-2-phenylpropyl) 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: 97.0%

2-methyl-2-phenyl-propan-1-ol (2173-69-5) + acetic anhydride (108-24-7) → (2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7)

Guidance literature:

With 4-pyrrolidin-1-ylpyridine; triethylamine; at 20 ℃; for 0.333333h;

DOI:10.1016/S0014-827X(99)00070-1

Reference yield: 89.7%

methallyl acetate (820-71-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → (2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7)

Guidance literature:

With aluminum (III) chloride; propylene glycol; In acetic acid methyl ester; at 0 - 5 ℃;

DOI:10.1007/s11164-012-0747-y

Reference yield: 80.0%

neophyl chloride (515-40-2) + potassium acetate (127-08-2) → (2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 160 - 165 ℃;

upstream raw materials:

2-methyl-2-phenyl-propan-1-ol

acetic acid

acetic anhydride

methallyl acetate

Downstream raw materials:

2-methyl-2-(4-nitrophenyl)propan-1-ol

4-(2-acetoxy-1,1-dimethylethyl)benzenesulfonamide

2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

2-(4-(1-Oxo-1-cyclopropanyl)-phenyl)-2-methylpropanol

Refernces

• 1、 Kumar, Anil,Bhashkar, Bhuwan,Kumar, Harish,Singh, Gurpreet. "Regio-selective synthesis of key intermediates of fexofenadine". . p. 2285 - 2287. Retrieved 2015/12/19.
• 2、 Yu, Zhoujie,Wang, Wei,Chen, Liqin. "Synthesis of [2H5]-ebastine fumarate and [ 2H5]-hydroxyebastine". experimental part. p. 352 - 356. Retrieved 2012/06/01.