Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester

Base Information

• Chemical Name: Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester
• CAS No.: 6386-39-6
• Molecular Formula: C15H22 O3
• Molecular Weight: 250.338
• Hs Code.: 2918290000
• UNII: CL7N9V8CHW
• DSSTox Substance ID: DTXSID5073371
• Nikkaji Number: J111.279A
• Wikidata: Q82001775
• Mol file: 6386-39-6.mol

Synonyms:6386-39-6;methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester;methyl 3-(3-(tert-butyl)-4-hydroxy-5-methylphenyl)propanoate;CL7N9V8CHW;Methyl 3-(1,1-dimethylethyl)-4-hydroxy-5-methylbenzenepropanoate;Methyl-3-(3-tert.-butyl-4-hydroxy-5-methylphenyl)propionat;Methyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate;UNII-CL7N9V8CHW;SCHEMBL1292189;DTXSID5073371;AKOS015851628;AC-5022;FT-0698738;methyl 3-methyl-5-tert-butyl-4-hydroxyhydrocinnamate;Methyl 3-(3-tert-butyl-5-methyl-4-hydroxyphenyl)propionate;Methyl=3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate;METHYL 3-(3-METHYL-5-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE

Chemical Property of Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester

Chemical Property:

• Vapor Pressure: 8.94E-05mmHg at 25°C
• Boiling Point: 330°C at 760 mmHg
• Flash Point: 126.9°C
• PSA: 46.53000
• Density: 1.042g/cm³
• LogP: 3.10370
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 250.15689456
• Heavy Atom Count: 18
• Complexity: 280

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 22-51/53
• Safety Statements: 36-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC

Technology Process of Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester

There total 2 articles about Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, methyl ester 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:

2-tert-Butyl-6-methylphenol (2219-82-1) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionic acid methyl ester (6386-39-6)

Guidance literature:

With sodium 6-tert-butyl-2-methylphenoxide; Rate constant; alkylation of 6-tert-butyl-2-methylphenol with methyl acrylate in the presence of alkali metal (Na or K) phenoxide;

DOI:10.1007/BF00698430

Reference yield:

→ β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionic acid methyl ester (6386-39-6)

Guidance literature:

2-Methyl-6-t-butylphenol, Methylmethacrylat;

Reference yield: 95.0%

β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionic acid methyl ester (6386-39-6) + monobutyltin oxide (51590-67-1) + oxalic acid monohydrate (856335-90-5) → tri(ethylene glycol)bis-3-(3-tert-butyl-4-hydroxy-5-methyl-5-methylphenyl)propionate (36443-68-2)

Guidance literature:

With nitrogen; In water; toluene; 2,2'-[1,2-ethanediylbis(oxy)]bisethanol;

upstream raw materials:

2-tert-Butyl-6-methylphenol

acrylic acid methyl ester

Downstream raw materials:

β-(5-tert-butyl-4-hydroxy-3-methylphenyl)propionic acid octadecyl ester

tris[2-tertbutyl-6-methyl-4-(2-(methoxycarbonyl)ethyl)phenyl]phosphite

tri(ethylene glycol)bis-3-(3-tert-butyl-4-hydroxy-5-methyl-5-methylphenyl)propionate

Refernces