2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl acetate

Base Information

• Chemical Name: 2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl acetate
• CAS No.: 169032-11-5
• Molecular Formula: C16H21ClO3
• Molecular Weight: 296.794
• UNII: HV34PB4H8C
• Mol file: 169032-11-5.mol

Synonyms:169032-11-5;HV34PB4H8C;SCHEMBL1502461;2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl acetate;Acetic acid 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propyl ester;1-[4-[2-(Acetyloxy)-1,1-dimethylethyl]phenyl]-4-chloro-1-butanone;1-Butanone, 1-[4-[2-(acetyloxy)-1,1-dimethylethyl]phenyl]-4-chloro-

Chemical Property of 2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl acetate

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 296.1179222
• Heavy Atom Count: 20
• Complexity: 331

Purity/Quality:

98% ^*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=C(C=C1)C(=O)CCCCl

Technology Process of 2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl acetate

There total 7 articles about 2-[4-(4-Chlorobutanoyl)phenyl]-2-methylpropyl 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: 95.6%

(2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7) + 4-Chlorobutanoyl chloride (4635-59-0) → 2-(4-(4-Chloro-1-oxo-butyl))-phenyl-2-methyl propanyl acetate (169032-11-5)

Guidance literature:

With aluminium trichloride; In dichloromethane; at -5 - 10 ℃; for 19h;

Reference yield: 90.6%

4-chlorobutyraldehyde (6139-84-0) + (2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7) → 2-(4-(4-Chloro-1-oxo-butyl))-phenyl-2-methyl propanyl acetate (169032-11-5)

Guidance literature:

4-chlorobutyraldehyde; With aluminum (III) chloride; In dichloromethane; at -5 - 0 ℃; for 2.33333h;

(2-acetoxy-1,1-dimethylethyl)benzene; In dichloromethane; at 0 ℃; for 5h;

DOI:10.1007/s11164-012-0747-y

Reference yield:

(2-acetoxy-1,1-dimethylethyl)benzene (18755-52-7) + 4-Chlorobutanoyl chloride (4635-59-0) → 1-acetoxy-2-methyl-2-[3-(4-chlorobutyryl)phenyl]propane (480466-35-1) + 2-(4-(4-Chloro-1-oxo-butyl))-phenyl-2-methyl propanyl acetate (169032-11-5)

Guidance literature:

4-Chlorobutanoyl chloride; With aluminum (III) chloride; In dichloromethane; at 0 - 5 ℃; Inert atmosphere;

(2-acetoxy-1,1-dimethylethyl)benzene; In dichloromethane; at 0 ℃; Inert atmosphere;

upstream raw materials:

(2-acetoxy-1,1-dimethylethyl)benzene

4-Chlorobutanoyl chloride

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

benzene

Downstream raw materials:

2-[4-(1-Ethylendioxo-4-chlorobutyl)phenyl]isobutyl acetate

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

2-(3-cyclopropylcarbonyl)phenyl-2-methyl propanol

C₂₁H₃₁NO₄

Refernces

• 1、 Ronggeng, Wang,Yougui, Zhao,Guanchao, Zhang. "The synthesis of fexofenadine". . p. 2149 - 2155. Retrieved 2013/06/05.
• 2、 -. "A process for producing 4-(4-halo-1-oxybutyl)-alpha,alpha-dimethylbenzene acetic acid or alkyl esters thereof". . . Retrieved 2011/04/14.