Ethyl 6-cyclohexyl-6-oxohexanoate

Base Information

• Chemical Name: Ethyl 6-cyclohexyl-6-oxohexanoate
• CAS No.: 16076-62-3
• Molecular Formula: C14H24O3
• Molecular Weight: 240.343
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00472228
• Nikkaji Number: J1.670.916F
• Wikidata: Q82301039
• Mol file: 16076-62-3.mol

Synonyms:ETHYL 6-CYCLOHEXYL-6-OXOHEXANOATE;16076-62-3;MFCD01320320;DTXSID00472228;AKOS016023189;ETHYL6-CYCLOHEXYL-6-OXOHEXANOATE;MS-21415;Cyclohexanehexanoic acid, epsilon-oxo-, ethyl ester

Chemical Property of Ethyl 6-cyclohexyl-6-oxohexanoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 346.138°C at 760 mmHg
• Flash Point: 149.604°C
• PSA: 43.37000
• Density: 1g/cm³
• LogP: 3.25930
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 240.17254462
• Heavy Atom Count: 17
• Complexity: 242

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl6-cyclohexyl-6-oxohexanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CCCCC(=O)C1CCCCC1

Technology Process of Ethyl 6-cyclohexyl-6-oxohexanoate

There total 6 articles about Ethyl 6-cyclohexyl-6-oxohexanoate 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: 89.0%

ethyl 5-iodopentanoate (41302-32-3) + S-ethyl cyclohexanecarbothioate (10035-86-6) → ethyl 6-cyclohexyl-6-oxohexanoate (16076-62-3)

Guidance literature:

ethyl 5-iodopentanoate; With chloro-trimethyl-silane; ethylene dibromide; zinc; In tetrahydrofuran; at 35 ℃; for 0.5h;

S-ethyl cyclohexanecarbothioate; With bis(acetylacetonate)nickel(II); In tetrahydrofuran; toluene; at 20 ℃; for 20h;

DOI:10.1016/S0040-4039(01)02296-1

Reference yield:

6-cyclohex-1-enyl-6-oxo-hexanoic acid ethyl ester (1071701-59-1) → ethyl 6-cyclohexyl-6-oxohexanoate (16076-62-3)

Guidance literature:

With methanol; platinum; Hydrogenation;

DOI:10.1021/ja01189a005

Reference yield:

ethyl 6-chloro-6-oxohexanoate (1071-71-2) → ethyl 6-cyclohexyl-6-oxohexanoate (16076-62-3)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride; nitrobenzene / Erhitzen der nach der Hydrolyse erhaltenen Reaktionsprodukte mit N_.N-Diaethyl-anilin.

2: platinum; methanol / Hydrogenation

With methanol; aluminium trichloride; nitrobenzene; platinum;

DOI:10.1021/ja01189a005

upstream raw materials:

6-cyclohex-1-enyl-6-oxo-hexanoic acid ethyl ester

ethyl 5-iodopentanoate

S-ethyl cyclohexanecarbothioate

ethyl 6-chloro-6-oxohexanoate

Downstream raw materials:

6-cyclohexyl-6-oxohexanoic acid

5-bromo-6-(1-bromo-cyclohexyl)-6-oxo-hexanoic acid

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