Ethyl 2-(3-oxocyclohexyl)acetate

Base Information

• Chemical Name: Ethyl 2-(3-oxocyclohexyl)acetate
• CAS No.: 66427-26-7
• Molecular Formula: C10H16O3
• Molecular Weight: 184.23
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID10463309
• Nikkaji Number: J2.132.070F
• Mol file: 66427-26-7.mol

Synonyms:Ethyl 2-(3-oxocyclohexyl)acetate;66427-26-7;(3-OXO-CYCLOHEXYL)-ACETIC ACID ETHYL ESTER;starbld0018212;SCHEMBL9458900;DTXSID10463309;BOGWBOVLDFSVSI-UHFFFAOYSA-N;AC6561;MFCD00205585;AKOS006240474;SY248644;FT-0690186

Chemical Property of Ethyl 2-(3-oxocyclohexyl)acetate

Chemical Property:

• Vapor Pressure: 0.00914mmHg at 25°C
• Boiling Point: 265.5°C at 760 mmHg
• Flash Point: 111.8°C
• PSA: 43.37000
• Density: 1.04g/cm³
• LogP: 1.69890
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 184.109944368
• Heavy Atom Count: 13
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

Ethyl2-(3-oxocyclohexyl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1CCCC(=O)C1

Technology Process of Ethyl 2-(3-oxocyclohexyl)acetate

There total 9 articles about Ethyl 2-(3-oxocyclohexyl)acetate 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: 90.0%

cyclohexenone (930-68-7) + Dibasic magnesium salt of ethyl hydrogen malonate (35116-15-5) → ethyl 2-(3-oxocyclohexyl)acetate (66427-26-7)

Guidance literature:

cyclohexenone; Dibasic magnesium salt of ethyl hydrogen malonate; In N,N-dimethyl-formamide; at 60 ℃;

With acetic acid; In N,N-dimethyl-formamide; Heating;

DOI:10.1016/j.tetlet.2004.12.029

Reference yield: 87.0%

ethyl 2-(3-trimethylsiloxycyclohex-2-en-1-yl)acetate (89597-32-0) → ethyl 2-(3-oxocyclohexyl)acetate (66427-26-7)

Guidance literature:

With oxalic acid; silica gel; In dichloromethane;

DOI:10.1021/jo00186a001

Reference yield: 66.0%

cyclohexenone (930-68-7) + 1-ethoxy-1-(trimethylsiloxy)ethene (18295-66-4) → ethyl 2-(3-oxocyclohexyl)acetate (66427-26-7)

Guidance literature:

With indium(III) chloride; 1.) 0 deg C, 5 h, 2.) room temperature, 2 h;

DOI:10.1016/S0040-4020(98)00394-9

upstream raw materials:

cyclohexenone

Dibasic magnesium salt of ethyl hydrogen malonate

ethyl 2-(3-trimethylsiloxycyclohex-2-en-1-yl)acetate

1-ethoxy-1-(tert-butyldimethylsilyloxy)ethene

Downstream raw materials:

3-Morpholino-2-cyclohexenylessigsaeureethylester

4-Ethoxycarbonylmethyl-2-pyrrolidino-1-cyclohexencarbonsaeureethylester

4-Ethoxycarbonylmethyl-2-oxocyclohexancarbonsaeureethylester