Ethyl 1-methyl-3-oxocyclohexanecarboxylate

Base Information

• Chemical Name: Ethyl 1-methyl-3-oxocyclohexanecarboxylate
• CAS No.: 7356-04-9
• Molecular Formula: C10H16 O3
• Molecular Weight: 0
• NSC Number: 47052
• DSSTox Substance ID: DTXSID90286699
• Mol file: 7356-04-9.mol

Synonyms:ethyl 1-methyl-3-oxocyclohexanecarboxylate;7356-04-9;ETHYL 1-METHYL-3-OXO-CYCLOHEXANE-1-CARBOXYLATE;NSC47052;ethyl 1-methyl-3-oxocyclohexane-1-carboxylate;SCHEMBL2994530;DTXSID90286699;MFCD24856821;NSC-47052;SY265847

Chemical Property of Ethyl 1-methyl-3-oxocyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0.0188mmHg at 25°C
• Boiling Point: 252.9°C at 760 mmHg
• Flash Point: 104.8°C
• PSA: 43.37000
• Density: 1.049g/cm³
• LogP: 1.69890
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.109944368
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99%min ^*data from raw suppliers

Ethyl1-methyl-3-oxocyclohexanecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(CCCC(=O)C1)C

Technology Process of Ethyl 1-methyl-3-oxocyclohexanecarboxylate

There total 2 articles about Ethyl 1-methyl-3-oxocyclohexanecarboxylate 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:

ethanol (64-17-5) + 1-methyl-3-oxocyclohexane-1-carbonitrile (33235-14-2) + acetyl chloride (75-36-5) → ethyl (RS)-1-methyl-3-oxocyclohexanecarboxylate (7356-04-9)

Guidance literature:

at 68 ℃; for 72h;

Reference yield:

3-methylcyclohexen-2-one (1193-18-6) → ethyl (RS)-1-methyl-3-oxocyclohexanecarboxylate (7356-04-9)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium chloride / water; N,N-dimethyl-formamide / 16 h / 105 °C

2: 72 h / 68 °C

With ammonium chloride; In water; N,N-dimethyl-formamide;

Reference yield:

ethyl (RS)-1-methyl-3-oxocyclohexanecarboxylate (7356-04-9) + benzylamine (100-46-9) → ethyl 3-benzylamino-1-methylcyclohexanecarboxylate (1202411-64-0)

Guidance literature:

ethyl (RS)-1-methyl-3-oxocyclohexanecarboxylate; benzylamine; With sodium tris(acetoxy)borohydride; In dichloromethane; at 20 ℃; for 16h;

With sodium hydrogencarbonate; In dichloromethane; water;

upstream raw materials:

ethanol

1-methyl-3-oxocyclohexane-1-carbonitrile

acetyl chloride

3-methylcyclohexen-2-one

Downstream raw materials:

ethyl 3-benzylamino-1-methylcyclohexanecarboxylate

Refernces