Methyl 2,2-dimethyl-3-phenylpropanoate

Base Information

• Chemical Name: Methyl 2,2-dimethyl-3-phenylpropanoate
• CAS No.: 14248-22-7
• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.258
• DSSTox Substance ID: DTXSID10372987
• Nikkaji Number: J1.892.306H
• Wikidata: Q82161047
• ChEMBL ID: CHEMBL3729047
• Mol file: 14248-22-7.mol

Synonyms:methyl 2,2-dimethyl-3-phenylpropanoate;14248-22-7;Benzenepropanoic acid, a,a-dimethyl-, methyl ester;SCHEMBL293540;CHEMBL3729047;DTXSID10372987;JWHXQYRCZPZNCW-UHFFFAOYSA-N;AKOS004908130;methyl2,2-dimethyl-3-phenylpropanoate;methyl 2,2-dimethyl-3-phenylpropionate;FT-0726098;alpha,alpha-Dimethylbenzenepropionic acid methyl ester;F2147-6115

Chemical Property of Methyl 2,2-dimethyl-3-phenylpropanoate

Chemical Property:

• 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(C)(CC1=CC=CC=C1)C(=O)OC

Technology Process of Methyl 2,2-dimethyl-3-phenylpropanoate

There total 32 articles about Methyl 2,2-dimethyl-3-phenylpropanoate 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%

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) + benzyl bromide (100-39-0) → methyl 2,2-dimethyl-3-phenylpropionate (14248-22-7)

Guidance literature:

Methyl isobutyrate; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃; for 1h;

benzyl bromide; In tetrahydrofuran; at -78 ℃; for 1.5h;

DOI:10.1016/j.bmc.2021.116215

Reference yield: 99.0%

1-methoxy-2-methyl-1-trimethylsiloxy-1-propene (31469-15-5) + benzyl chloride (100-44-7) → methyl 2,2-dimethyl-3-phenylpropionate (14248-22-7)

Guidance literature:

With indium(III) bromide; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/ol701684n

Reference yield: 98.5%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 2,2-dimethyl-3-phenylpropanoic acid (5669-14-7) → methyl 2,2-dimethyl-3-phenylpropionate (14248-22-7)

Guidance literature:

In diethyl ether;

DOI:10.1021/jo01293a024

upstream raw materials:

1,1-dimethoxy-2-methylprop-1-ene

benzyl bromide

2,2-dimethyl-3-phenylpropanoic acid

methyl iodide

Downstream raw materials:

2,2-dimethyl-3-phenyl-1-propanol

methyl 3-cyclohexyl-2,2-dimethylpropionate

2,2-dimethyl-3-phenylpropanoic acid

3-Bromo-2,2-dimethyl-3-phenyl-propionic acid methyl ester