Methyl 3-tert-butyl-4-hydroxybenzoate

Base Information

• Chemical Name: Methyl 3-tert-butyl-4-hydroxybenzoate
• CAS No.: 39778-63-7
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• DSSTox Substance ID: DTXSID60527804
• Nikkaji Number: J1.223.173C
• Wikidata: Q82397024
• Mol file: 39778-63-7.mol

Synonyms:methyl 3-tert-butyl-4-hydroxybenzoate;39778-63-7;Methyl 3-(tert-butyl)-4-hydroxybenzoate;3-TERT-BUTYL-4-HYDROXYBENZOIC ACID METHYL ESTER;Benzoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-, methyl ester;SCHEMBL2310374;DTXSID60527804;RRGVVWMIXUBORH-UHFFFAOYSA-N;AMY39849;methyl 3-t-butyl-4-hydroxybenzoate;MFCD00017252;AKOS022649427;methyl-3-tert-butyl-4-hydroxybenzoate;Methyl3-(tert-butyl)-4-hydroxybenzoate;AS-43168;CS-0210597;3-tert-butyl-4-hydroxy-benzoic acid methyl ester;3-TERT-BUTYL-4-HYDROXYBENZOICACIDMETHYLESTER;3-(1,1-dimethylethyl)-4-hydroxybenzoic acid methyl ester

Chemical Property of Methyl 3-tert-butyl-4-hydroxybenzoate

Chemical Property:

• PSA: 46.53000
• LogP: 2.47630
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

99% ^*data from raw suppliers

Methyl3-(tert-butyl)-4-hydroxybenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-tert-butyl-4-hydroxybenzoate

There total 10 articles about Methyl 3-tert-butyl-4-hydroxybenzoate 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%

methanol (67-56-1) + 4-hydroxy-3-tert-butyl benzoic acid (66737-88-0) → 3-(1,1-dimethylethyl)-4-hydroxybenzoic acid methyl ester (39778-63-7)

Guidance literature:

With thionyl chloride; for 2h; Reflux;

Reference yield: 92.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 4-bromo-2-tert-butylphenol (10323-39-4) → 3-(1,1-dimethylethyl)-4-hydroxybenzoic acid methyl ester (39778-63-7)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; triethylamine; at 120 ℃; for 16h; under 25857.4 Torr;

DOI:10.1021/jm051283e

Reference yield:

methanol (67-56-1) + t-butyl bromide (507-19-7) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → 3-(1,1-dimethylethyl)-4-hydroxybenzoic acid methyl ester (39778-63-7)

Guidance literature:

t-butyl bromide; methyl 4-hydroxylbenzoate; With methanesulfonic acid; at 70 ℃; for 16h;

methanol; at 50 ℃; for 3h;

upstream raw materials:

methyl 4-hydroxylbenzoate

tert-butyl alcohol

methanol

carbon monoxide

Downstream raw materials:

methyl-3-tert-butyl-5-formyl-4-hydroxybenzoate

3-(tert-butyl)-5-formyl-4-hydroxybenzoic acid

3-[3-(2-(1,1-dimethyl-ethyl)-2'-fluoro-5'-methoxy-biphenyl-4-ylmethoxy)-phenyl]-propionic acid