3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid

Base Information

• Chemical Name: 3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid
• CAS No.: 194857-85-7
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID60392599
• Mol file: 194857-85-7.mol

Synonyms:194857-85-7;3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid;3-(4-Hydroxy-2,6-dimethylphenyl)-2-methyl-propionic acid;3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-methyl-propionic acid;(R)-3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid;SCHEMBL14032468;4-HYDROXY-2,2',6-TRIMETHYL-BENZENEPROPANOIC ACID;DTXSID60392599;LPPITBJXYYCDEQ-UHFFFAOYSA-N;AKOS015909497;SB47399;CS-0199997;FT-0771951;A919545;3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoicacid;4-HYDROXY-2,2,6-TRIMETHYL-BENZENEPROPANOICACID;BENZENEPROPANOIC ACID,4-HYDROXY-A,2,6-TRIMETHYL-;3-(4-hydroxy-2,6-dimethylbenzyl)-2-methylpropionic acid

Chemical Property of 3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid

Chemical Property:

• Boiling Point: 385 °C at 760 mmHg
• Flash Point: 200.8 °C
• PSA: 57.53000
• Density: 1.148 g/cm³
• LogP: 2.27220
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1CC(C)C(=O)O)C)O

Technology Process of 3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid

There total 3 articles about 3-(4-Hydroxy-2,6-dimethylphenyl)-2-methylpropanoic acid 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: 92.0%

2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid (194857-84-6) → 3-(4-hydroxy-2,6-dimethylbenzyl)-2-methylpropionic acid (194857-85-7,332186-76-2)

Guidance literature:

In xylene; for 3h; Heating;

DOI:10.1021/jm9607663

Reference yield:

O-ethoxycarbonyl-3,5-dimethyl-4-chloromethylphenol (54373-50-1) → 3-(4-hydroxy-2,6-dimethylbenzyl)-2-methylpropionic acid (194857-85-7,332186-76-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) EtONa, EtOH / 1.) 10 min, 2.) EtOH, reflux, 2 h

2: 95 percent / 4N NaOH / 3 h / Heating

3: 92 percent / xylene / 3 h / Heating

With sodium hydroxide; ethanol; sodium ethanolate; In xylene;

DOI:10.1021/jm9607663

Reference yield:

2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid diethyl ester (194857-83-5) → 3-(4-hydroxy-2,6-dimethylbenzyl)-2-methylpropionic acid (194857-85-7,332186-76-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / 4N NaOH / 3 h / Heating

2: 92 percent / xylene / 3 h / Heating

With sodium hydroxide; In xylene;

DOI:10.1021/jm9607663

upstream raw materials:

2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid

O-ethoxycarbonyl-3,5-dimethyl-4-chloromethylphenol

2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid diethyl ester

Downstream raw materials:

(Des-NH2-αMe-L/D-Dmt)-Tic-OtBu

Refernces