Methyl 4-oxo-1-phenylcyclohexanecarboxylate

Base Information

• Chemical Name: Methyl 4-oxo-1-phenylcyclohexanecarboxylate
• CAS No.: 75945-90-3
• Molecular Formula: C14H16O3
• Molecular Weight: 232.279
• Hs Code.: 2914509090
• DSSTox Substance ID: DTXSID80444766
• Wikidata: Q72494280
• Mol file: 75945-90-3.mol

Synonyms:75945-90-3;Methyl 4-oxo-1-phenylcyclohexanecarboxylate;4-Methoxycarbonyl-4-phenylcyclohexanone;methyl 4-oxo-1-phenylcyclohexane-1-carboxylate;SCHEMBL5765569;DTXSID80444766;GGXCTCTZXOECJP-UHFFFAOYSA-N;AMY11080;MFCD09834757;AKOS015899502;AC-9321;AS-37959;A9639;CS-0172493;FT-0646527;Methyl4-oxo-1-phenylcyclohexane-1-carboxylate;4-Oxo-1-phenyl-cyclohexanecarboxylic acid methyl ester

Chemical Property of Methyl 4-oxo-1-phenylcyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 348.336 °C at 760 mmHg
• Flash Point: 152.881 °C
• PSA: 43.37000
• Density: 1.143 g/cm³
• LogP: 2.24050
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 232.109944368
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

98%min ^*data from raw suppliers

4-Methoxycarbonyl-4-phenylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2

Technology Process of Methyl 4-oxo-1-phenylcyclohexanecarboxylate

There total 10 articles about Methyl 4-oxo-1-phenylcyclohexanecarboxylate 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: 98.0%

methanol (67-56-1) + 4-oxo-1-phenylcyclohexanecarboxylic acid (75945-91-4) → 4-Oxo-1-phenyl-cyclohexancarbonsaeuremethylester (75945-90-3)

Guidance literature:

methanol; 4-oxo-1-phenylcyclohexanecarboxylic acid; With acetyl chloride; for 20h; Heating / reflux;

In tetrahydrofuran; water; acetic acid; at 45 ℃; for 2h;

Reference yield: 10.0%

methanol (67-56-1) + 4-cyano-4-phenylcyclohexanone (25115-74-6) → 4-Oxo-1-phenyl-cyclohexancarbonsaeuremethylester (75945-90-3)

Guidance literature:

With hydrogenchloride; for 96h; Heating;

DOI:10.1002/ardp.19803130603

Reference yield:

4-oxo-1-phenylcyclohexanecarboxylic acid (75945-91-4) + methyl iodide (74-88-4) → 4-Oxo-1-phenyl-cyclohexancarbonsaeuremethylester (75945-90-3)

Guidance literature:

With methanol; sodium methylate;

DOI:10.1007/BF03251578

upstream raw materials:

diazomethane

4-oxo-1-phenylcyclohexanecarboxylic acid

methyl iodide

methanol

Downstream raw materials:

methyl 4-(nitromethylene)-1-phenylcyclohexanecarboxylate

2-Methyl-4-phenyl-2-azabicyclo<2.2.2>octan

Refernces

• 1、 -. "Cyclohexane derivatives and their use as therapeutic agents". Page 20. . Retrieved 2010/02/06.