3-Tert-butyl-2-hydroxy-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Tert-butyl-2-hydroxy-5-methylbenzoic acid
• CAS No.: 23050-96-6
• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.257
• Hs Code.: 2918290000
• European Community (EC) Number: 621-179-7
• DSSTox Substance ID: DTXSID90395730
• Wikidata: Q82195962
• Mol file: 23050-96-6.mol

Synonyms:3-tert-butyl-2-hydroxy-5-methylbenzoic acid;23050-96-6;3-tert-butyl-5-methylsalicylic acid;SCHEMBL215461;DTXSID90395730;WPFOUMKVNYDAOU-UHFFFAOYSA-N;AKOS009278421;3-tertiary butyl-5-methylsalicylic acid

Chemical Property of 3-Tert-butyl-2-hydroxy-5-methylbenzoic acid

Chemical Property:

• PSA: 57.53000
• LogP: 2.69630
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

99% ^*data from raw suppliers

3-TERT-BUTYL-5-METHYLSALICYLIC ACID ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(=O)O

Technology Process of 3-Tert-butyl-2-hydroxy-5-methylbenzoic acid

There total 5 articles about 3-Tert-butyl-2-hydroxy-5-methylbenzoic 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:

2-(3-tert-Butyl-2-hydroxy-5-methyl-phenyl)-2-hydroxy-indan-1,3-dione (71313-39-8) → 3-tert-butyl-5-methylsalicylic acid (23050-96-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / acetic acid / 12 h / Heating

2: aq. NaOH / 0.08 h / Heating

With sodium hydroxide; In acetic acid;

DOI:10.1055/s-1984-30960

Reference yield:

2-tert-Butyl-4-methylphenol (2409-55-4) → 3-tert-butyl-5-methylsalicylic acid (23050-96-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / p-toluenesulfonic acid, 4A molecular sieves / CH₂Cl₂ / 72 h / Heating

2: 1.) TMEDA, n-BuLi / 1.) Et₂O, from -50 deg C to -5 deg C, 4 h, 2.) Et₂O, RT, overnight

3: glacial acetic acid / 1 h / Heating

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; 4 A molecular sieve; toluene-4-sulfonic acid; acetic acid; In dichloromethane;

DOI:10.1080/00397919308018594

Reference yield:

3-(3-tert-Butyl-2-hydroxy-5-methyl-benzoyl)-2-p-tolyl-2,3-dihydro-isoindol-1-one (95646-21-2) → 3-tert-butyl-5-methylsalicylic acid (23050-96-6)

Guidance literature:

With sodium hydroxide; for 0.0833333h; Yield given; Heating;

DOI:10.1055/s-1984-30960

upstream raw materials:

3-(3-tert-Butyl-2-hydroxy-5-methyl-benzoyl)-2-p-tolyl-2,3-dihydro-isoindol-1-one

3-tert-Butyl-2-methoxymethoxy-5-methyl-benzoic acid

2-tert-Butyl-4-methylphenol

2-tert-butyl-1-methoxymethoxy-4-methylbenzene

Downstream raw materials:

3-Tert-Butyl-N-(2-Chloro-4-Nitro-Phenyl)-2-Hydroxy-5-Methyl-Benzamide

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