2,3,6-Trimethylbenzoic acid

Base Information

• Chemical Name: 2,3,6-Trimethylbenzoic acid
• CAS No.: 2529-36-4
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• European Community (EC) Number: 816-348-9
• DSSTox Substance ID: DTXSID60179928
• Nikkaji Number: J134.631H
• Wikidata: Q83050431
• Mol file: 2529-36-4.mol

Synonyms:2,3,6-TRIMETHYLBENZOIC ACID;2529-36-4;2535-06-0;Benzoic acid, 2,3,6-trimethyl-;2,3,6-Trimethyl-benzoic acid;SCHEMBL1257806;DTXSID60179928;JRUKSSBDIZXQDX-UHFFFAOYSA-N;2,3,6-TRIMETHYLBENZOICACID;CAA52936;AKOS022636810;CS-0450382;EN300-142578;AE-562/43460170

Chemical Property of 2,3,6-Trimethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000869mmHg at 25°C
• Melting Point: 105.65°C (estimate)
• Refractive Index: 1.5198 (estimate)
• Boiling Point: 291.9°Cat760mmHg
• Flash Point: 136.1°C
• PSA: 37.30000
• Density: 1.088g/cm³
• LogP: 2.31000
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 177

Purity/Quality:

99% ^*data from raw suppliers

2,3,6-Trimethylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,3,6-Trimethylbenzoic acid

There total 23 articles about 2,3,6-Trimethylbenzoic 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: 90.0%

2,3,6-trimethylbenzaldehyde (34341-29-2) → 2,3,6-trimethylbenzoic acid (2529-36-4)

Guidance literature:

With sodium hydroxide; silver nitrate; In ethanol; water; for 4h;

Reference yield:

(2,3,6-trimethylphenyl)methyl alcohol (18237-73-5) → 2,3,6-trimethylbenzoic acid (2529-36-4)

Guidance literature:

With sodium hydroxide; potassium permanganate;

DOI:10.1021/ja01270a044

Reference yield:

1,2,3,4-Tetramethylbenzene (488-23-3) → 2,3,6-trimethylbenzoic acid (2529-36-4)

Guidance literature:

Multi-step reaction with 4 steps

1: bromine / 140 °C / im Sonnenlicht

2: potassium acetate; glacial acetic acid

3: diluted aqueous KOH

4: aq. NaOH solution; aqueous potassium permanganate solution

With potassium hydroxide; sodium hydroxide; potassium permanganate; bromine; potassium acetate; acetic acid;

DOI:10.1021/ja01270a044

upstream raw materials:

ethyl bromide

2-bromo-1,3,4-trimethyl-benzene

(2,3,6-trimethylphenyl)methyl alcohol

carbon dioxide

Downstream raw materials:

9-cis-7,8-Didehydroisorenieraten

9-cis-7,8-Didehydrorenieraten

2,7,11-Trimethyl-13-<2,3,6-trimethylphenyl>-2,4,6,8-cis-10-tridecapentaen-12-in-1-al

<3-Methyl-5-(2,3,6-trimethylphenyl)-cis-2-penten-4-in-1-yl>-triphenylphosphoniumbromid

Refernces

• 1、 Moffett,Tang. "Skeletal muscle stimulants. Substituted benzoic acids.". . p. 1020 - 1022. Retrieved 2007/10/12.