3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione

Base Information

• Chemical Name: 3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione
• CAS No.: 13038-87-4
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• DSSTox Substance ID: DTXSID50546948
• Wikidata: Q82424920
• Mol file: 13038-87-4.mol

Synonyms:3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione;13038-87-4;DTXSID50546948

Chemical Property of 3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione

Chemical Property:

• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 293

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione

There total 7 articles about 3,4,6-Trimethylcyclohexa-3,5-diene-1,2-dione 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: 99.76%

peracetic acid (79-21-0) + 2,4,5-trimethylphenol (496-78-6) → 2,3,5-trimethyl-1,6-benzoquinone (13038-87-4) + 2,4,5-trimethyl-1-acetoxybenzene (69305-42-6) + 1,4-dimethoxy-2,3,5-trimethyl-benzene (4537-09-1) + 1-methoxy-2,4,5-trimethylbenzene (21573-38-6) + 5-acetoxy-2,4-dihydroxy-2,4,5-trimethyl-3,6-lacto-1-hexanoic acid

Guidance literature:

sulfuric acid; at 50 ℃; for 0.5h; Mechanism; Thermodynamic data; effect of catalysts;

Reference yield: 97.8%

2,4,5-trimethylphenol (496-78-6) + acetic acid (64-19-7,77671-22-8) → 2,3,5-trimethyl-1,6-benzoquinone (13038-87-4) + 2,4,5-trimethyl-1-acetoxybenzene (69305-42-6) + 1-methoxy-2,4,5-trimethylbenzene (21573-38-6) + 4-acetoxy-2,3,5-trimethylphenol (36592-62-8) + 3-acetoxy-2,5-dihydroxy-5-carboxy-2,3,5-trimethylpentan-4-olide (109576-73-0)

Guidance literature:

With peracetic acid; at 50 ℃; for 0.25h; Product distribution; Kinetics; Thermodynamic data;

Reference yield: 68.2%

2,3,5-trimethylphenol (697-82-5) + acetic acid (64-19-7,77671-22-8) → 2,3,5-Trimethyl-1,4-benzoquinone (935-92-2) + 2,3,5-trimethyl-1,6-benzoquinone (13038-87-4) + 2,3,5-trimethylanisole (20469-61-8) + 2,3,5-trimethyl-1-acetoxybenzene (34649-27-9) + 1-acetoxy-4-methoxy-2,3,5-trimethylbenzene + 3-acetoxy-2,5-dihydroxy-5-carboxy-2,3,5-trimethylpentan-4-olide (109576-73-0)

Guidance literature:

With peracetic acid; at 50 ℃; for 0.25h; Product distribution; Kinetics; Thermodynamic data;

upstream raw materials:

2,4,5-trimethylphenol

peracetic acid

2,3,5-trimethylphenol

acetic acid

Downstream raw materials:

3,4,6-trimethyl-pyrocatechol

2-Acetonyl-3,5,6-trimethyl-o-benzochinol

4-chloro-3,5,6-trimethyl-pyrocatechol

4-chloro-3,5,6-trimethyl-[1,2]benzoquinone