Ethyl cyclohexanecarboxylate

Base Information

• Chemical Name: Ethyl cyclohexanecarboxylate
• CAS No.: 3289-28-9
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• Hs Code.: 2916209090
• European Community (EC) Number: 221-945-7
• NSC Number: 5298
• UNII: 87937T10YQ
• DSSTox Substance ID: DTXSID7062958
• Nikkaji Number: J75.374B
• Wikidata: Q27161060
• Metabolomics Workbench ID: 45924
• Mol file: 3289-28-9.mol

Synonyms:ethyl cyclohexanoate

Chemical Property of Ethyl cyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0.385mmHg at 25°C
• Melting Point: 120 °C
• Refractive Index: 1.4420
• Boiling Point: 197.087 °C at 760 mmHg
• Flash Point: 68.499 °C
• PSA: 26.30000
• Density: 0.973 g/cm³
• LogP: 2.12980
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 126

Purity/Quality:

98%,99%, ^*data from raw suppliers

EthylCyclohexanecarboxylate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1CCCCC1
• Uses: Ethyl cyclohexanecarboxylate is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of Ethyl cyclohexanecarboxylate

There total 62 articles about Ethyl cyclohexanecarboxylate 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: 100.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) → ethyl cyclohexanecarboxylate (3289-28-9)

Guidance literature:

With 10% Ru/C; hydrogen; In isopropyl alcohol; at 100 ℃; for 0.166667h; under 37503.8 Torr; Reagent/catalyst; Temperature; Pressure; Flow reactor;

DOI:10.1002/ejoc.201500050

Reference yield: 99.0%

methyl cyclohexylcarboxylate (4630-82-4) + ethanol (64-17-5) → ethyl cyclohexanecarboxylate (3289-28-9)

Guidance literature:

With magnesium nitride; at 80 ℃; for 24h;

DOI:10.1021/ol801398z

Reference yield: 94.0%

Triethyl orthoacetate (78-39-7) + Cyclohexanecarboxylic acid (98-89-5) → ethyl cyclohexanecarboxylate (3289-28-9)

Guidance literature:

With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 100 ℃; for 5h;

DOI:10.1055/s-2004-829058

upstream raw materials:

ethanol

1-cyclohexyl-butane-1,3-dione

aluminum ethoxide

benzoic acid ethyl ester

Downstream raw materials:

dicyclohexyl ketone

α,α-dicyclohexyl-cyclohexanemethanol

2,4r,5c-tricyclohexyl-4,5-dihydro-1H-imidazole

cyclohexyldiphenylmethanol

Refernces

• 1、 Roberts. "". . p. 2714. Retrieved 1964.
• 2、 Wang, Yuhan,Chang, Zhiqian,Hu, Yan,Lin, Xiao,Dou, Xiaowei. "Mild and Selective Rhodium-Catalyzed Transfer Hydrogenation of Functionalized Arenes". supporting information. p. 1910 - 1914. Retrieved 2021/03/08.
• 3、 Gavara, Laurent,Legru, Alice,Verdirosa, Federica,Sevaille, Laurent,Nauton, Lionel,Corsica, Giuseppina,Mercuri, Paola Sandra,Sannio, Filomena,Feller, Georges,Coulon, Rémi,De Luca, Filomena,Cerboni, Giulia,Tanfoni, Silvia,Chelini, Giulia,Galleni, Moreno,Docquier, Jean-Denis,Hernandez, Jean-Fran?ois. "4-Alkyl-1,2,4-triazole-3-thione analogues as metallo-β-lactamase inhibitors". supporting information. . Retrieved 2021/06/15.