2,5-Dimethylcyclohexane-1,3-dione

Base Information

• Chemical Name: 2,5-Dimethylcyclohexane-1,3-dione
• CAS No.: 61621-47-4
• Molecular Formula: C8H12O2
• Molecular Weight: 140.182
• Hs Code.: 2914299000
• DSSTox Substance ID: DTXSID40383460
• Mol file: 61621-47-4.mol

Synonyms:2,5-dimethylcyclohexane-1,3-dione;61621-47-4;SCHEMBL7079188;SCHEMBL13491265;DTXSID40383460;2,5-Dimethyl cyclohexane-1,3-dione;FT-0691460

Chemical Property of 2,5-Dimethylcyclohexane-1,3-dione

Chemical Property:

• PSA: 34.14000
• LogP: 1.19060
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.083729621
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethylcyclohexane-1,3-dione 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)C(C(=O)C1)C

Technology Process of 2,5-Dimethylcyclohexane-1,3-dione

There total 5 articles about 2,5-Dimethylcyclohexane-1,3-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: 86.0%

3-methyl glutaric acid (626-51-7) + propionyl chloride (79-03-8) → 2,5-dimethyl-1,3-cyclohexanedione (61621-47-4)

Guidance literature:

3-methyl glutaric acid; With aluminum (III) chloride; nitromethane; In 1,2-dichloro-ethane; at 20 ℃; for 1h; Inert atmosphere;

propionyl chloride; In 1,2-dichloro-ethane; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.orglett.7b01622

Reference yield: 80.0%

1,5-dimethoxy-3,6-dimethyl-1,4-cyclohexadiene (54118-01-3) → 2,5-dimethyl-1,3-cyclohexanedione (61621-47-4)

Guidance literature:

With hydrogenchloride; at 80 - 90 ℃; for 0.0833333h;

DOI:10.1021/jo00347a043

Reference yield: 72.0%

5-methylcyclohexan-1,3-dione (4341-24-6) + methyl iodide (74-88-4) → 2,5-dimethyl-1,3-cyclohexanedione (61621-47-4)

Guidance literature:

With sodium hydroxide; for 20h; Heating;

DOI:10.1021/jo00236a013

upstream raw materials:

5-methylcyclohexan-1,3-dione

methyl iodide

1,5-dimethoxy-3,6-dimethyl-1,4-cyclohexadiene

1,5-dimethoxy-3-methyl-1,4-cyclohexadiene

Downstream raw materials:

3-methylheptanoic acid

2-Hept-2'-enyl-2,5-dimethylcyclohexan-1,3-dion

4,6-dibromo-2,5-dimethyl-resorcinol

<5R^*>-3-methoxy-2,5-dimethyl-2-cyclohexen-1-one