3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl-

Base Information

• Chemical Name: 3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl-
• CAS No.: 4370-49-4
• Molecular Formula: C8H8O2
• Molecular Weight: 136.15
• DSSTox Substance ID: DTXSID90485362
• Nikkaji Number: J1.164.039G
• Wikidata: Q82324474
• Mol file: 4370-49-4.mol

Synonyms:4370-49-4;3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl-;3,5-Dimethyl-o-benzochinon;SCHEMBL5589145;DTXSID90485362

Chemical Property of 3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl-

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 136.052429494
• Heavy Atom Count: 10
• Complexity: 256

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl-

There total 7 articles about 3,5-Cyclohexadiene-1,2-dione, 3,5-dimethyl- 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: 96.0%

3,5-dimethylcatechol (2785-75-3) → 3,5-dimethyl-3,5-cyclohexadiene-1,2-dione (4370-49-4)

Guidance literature:

With chloranil; In diethyl ether;

DOI:10.1021/jo00173a018

Reference yield: 87.0%

2,4-Xylenol (105-67-9) → 3,5-dimethyl-3,5-cyclohexadiene-1,2-dione (4370-49-4)

Guidance literature:

With tert.-butylhydroperoxide; In decane; acetonitrile; at 70 ℃; for 2.5h; regioselective reaction; Catalytic behavior;

DOI:10.1007/s10562-012-0852-y

Reference yield:

2,4-Xylenol (105-67-9) → 2,2'-dihydroxy-3,3',5,5'-tetramethylbiphenyl (26567-10-2) + 3,5-dimethyl-3,5-cyclohexadiene-1,2-dione (4370-49-4) + 2,6,8,9b-tetramethyl-4a,9b-dihydro-4H-dibenzofuran-3-one (62156-64-3)

Guidance literature:

With chromium(VI) oxide; In water; at 25 ℃; Kinetics;

DOI:10.1021/es00008a010

upstream raw materials:

2,4-Xylenol

3,5-dimethylcatechol

3,5-Dimethylphenol

2-bromo-4,6-dimethylphenol

Downstream raw materials:

4-allyl-3,5-dimethylcatechol

4-chloro-3,5-dimethyl-1,2-benzenediol

1,3-dimethyl-2,4,5-triacetoxybenzene

4,5-Diacetoxy-2-acetylmercapto-1,3-dimethyl-benzol