Methyl cyclohexanepropionate

Base Information

• Chemical Name: Methyl cyclohexanepropionate
• CAS No.: 20681-51-0
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• Hs Code.: 2916209090
• European Community (EC) Number: 243-966-0
• NSC Number: 71455
• DSSTox Substance ID: DTXSID00174735
• Nikkaji Number: J47.048A
• Wikidata: Q63398683
• Mol file: 20681-51-0.mol

Synonyms:20681-51-0;Methyl 3-cyclohexylpropanoate;Methyl cyclohexanepropionate;Cyclohexanepropionic acid methyl ester;Methyl 3-cyclohexylpropionate;EINECS 243-966-0;Cyclohexanepropanoic acid, methyl ester;AI3-14189;Methyl cyclohexane propionate;SCHEMBL2907816;Methyl 3-cyclohexylpropanoate #;DTXSID00174735;NSC71455;NSC 71455;NSC-71455;Cyclohexanepropanoic acid methyl ester;AKOS008906749;Cyclohexanepropionic acid, methyl ester;3-cyclohexyl-propionic acid methyl ester;CYCLOHEXANEPROPIONICACIDMETHYLESTER;FT-0750046;W-110522;Q63398683

Chemical Property of Methyl cyclohexanepropionate

Chemical Property:

• Vapor Pressure: 0.152mmHg at 25°C
• Refractive Index: 1.444
• Boiling Point: 214.9 °C at 760 mmHg
• Flash Point: 78.4 °C
• PSA: 26.30000
• Density: 0.943 g/cm³
• LogP: 2.51990
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

99%, ^*data from raw suppliers

MethylCyclohexanepropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCC1CCCCC1
• Uses: Methyl Cyclohexanepropanoate is a useful reagent for traditional organic synthesis and liquid phase combinatorial synthesis.

Technology Process of Methyl cyclohexanepropionate

There total 39 articles about Methyl cyclohexanepropionate 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: 96.0%

methanol (67-56-1) + cyclohexanepropionic acid (701-97-3) → methyl 3-cyclohexylpropionate (20681-51-0)

Guidance literature:

With carbon tetrabromide; at 20 ℃; for 7h; UV-irradiation;

DOI:10.1016/S0040-4039(00)01954-7

Reference yield: 88.0%

tert-butyldimethylsilyl cyclohexylpropanoate + methanol (67-56-1) → methyl 3-cyclohexylpropionate (20681-51-0)

Guidance literature:

tert-butyldimethylsilyl cyclohexylpropanoate; methanol; carbon tetrabromide; at 20 ℃; for 0.5h; Irradiation;

at 20 ℃; for 3.5h;

DOI:10.1016/j.tetlet.2005.07.049

Reference yield: 85.0%

Cyclohexyl iodide (626-62-0) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 3-cyclohexylpropionate (20681-51-0)

Guidance literature:

With tris-(trimethylsilyl)silane; 2,2'-azobis(isobutyronitrile); In toluene; at 70 - 90 ℃; for 5h;

DOI:10.1016/S0040-4039(01)80281-1

upstream raw materials:

3-phenylpropanoic acid methyl ester

bis-(3-methoxycarbonyl-propionyl)-peroxide

cyclohexane

3-(3-Cyclohexen-1-yl)propansaeure-methylester

Downstream raw materials:

5-Cyclohexyl-3-oxo-pentanoic acid

carbon tetrafluoride

freon-218

Hexafluoroethane

Refernces

• 1、 Xu, Sheng,Chen, Herong,Zhou, Zhijun,Kong, Wangqing. "Three-Component Alkene Difunctionalization by Direct and Selective Activation of Aliphatic C?H Bonds". supporting information. p. 7405 - 7411. Retrieved 2021/02/20.
• 2、 -. "TRICYCLIC COMPOUND SERVING AS IMMUNOMODULATOR". Paragraph 0216-0217. . Retrieved 2019/01/04.