1-Methyl-2-oxocyclohexane-1-carbonyl chloride

Base Information

• Chemical Name: 1-Methyl-2-oxocyclohexane-1-carbonyl chloride
• CAS No.: 134519-26-9
• Molecular Formula: C8H11ClO2
• Molecular Weight: 174.627
• DSSTox Substance ID: DTXSID80598713
• Mol file: 134519-26-9.mol

Synonyms:134519-26-9;1-Methyl-2-oxocyclohexane-1-carbonyl chloride;Cyclohexanecarbonyl chloride, 1-methyl-2-oxo- (9CI);SCHEMBL7763991;DTXSID80598713;1-Methyl-2-oxocyclohexanecarbonyl chloride

Chemical Property of 1-Methyl-2-oxocyclohexane-1-carbonyl chloride

Chemical Property:

• Boiling Point: 240.1±33.0 °C(Predicted)
• PSA: 34.14000
• Density: 1.183±0.06 g/cm3(Predicted)
• LogP: 1.90120
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 174.0447573
• Heavy Atom Count: 11
• Complexity: 200

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCCC1=O)C(=O)Cl

Technology Process of 1-Methyl-2-oxocyclohexane-1-carbonyl chloride

There total 2 articles about 1-Methyl-2-oxocyclohexane-1-carbonyl chloride 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:

1-methyl-2-oxocyclohexanecarboxylic acid (32116-62-4,152212-38-9,152212-62-9) → 1-methyl-2-oxocyclohexanecarboxylic acid chloride (134519-26-9)

Guidance literature:

With oxalyl dichloride; In diethyl ether; at 25 ℃; for 2h;

DOI:10.1016/S0040-4020(00)00569-X

Reference yield:

ethyl 1-methyl-2-oxocyclohexancarboxylate (66088-37-7,5453-94-1) → 1-methyl-2-oxocyclohexanecarboxylic acid chloride (134519-26-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KOH / 20 °C

2: (COCl)2 / diethyl ether / 2 h / 25 °C

With potassium hydroxide; oxalyl dichloride; In diethyl ether;

DOI:10.1021/jo0256134

Reference yield: 92.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 1-methyl-2-oxocyclohexanecarboxylic acid chloride (134519-26-9) → 1-diazo-2-(1-methyl-2-oxocyclohexyl)ethan-2-one (303155-05-7)

Guidance literature:

With triethylamine; In diethyl ether; at 0 ℃; for 2h;

DOI:10.1016/S0040-4020(01)00657-3

upstream raw materials:

1-methyl-2-oxocyclohexanecarboxylic acid

ethyl 1-methyl-2-oxocyclohexancarboxylate

Downstream raw materials:

1-diazo-2-(1-methyl-2-oxocyclohexyl)ethan-2-one

3-(1-methyl-2-oxo-cyclohexyl)-3-oxo-propionic acid ethyl ester

2-diazo-3-(1-methyl-2-oxocyclohexyl)-3-oxopropanoic acid ethyl ester