Ethyl 3-cyclohexyl-3-oxopropanoate

Base Information

• Chemical Name: Ethyl 3-cyclohexyl-3-oxopropanoate
• CAS No.: 15971-92-3
• Molecular Formula: C11H18O3
• Molecular Weight: 198.262
• Hs Code.: 2918300090
• European Community (EC) Number: 830-874-6
• NSC Number: 103765
• DSSTox Substance ID: DTXSID10295662
• Nikkaji Number: J942.688D
• Wikidata: Q82035708
• Mol file: 15971-92-3.mol

Synonyms:ethyl 3-cyclohexyl-3-oxopropanoate;15971-92-3;Ethyl 3-cyclohexy-3-oxo-propionate;3-CYCLOHEXYL-3-OXO-PROPIONIC ACID ETHYL ESTER;MFCD04115574;NSC103765;Cyclohexanepropanoic acid, beta-oxo-, ethyl ester;SCHEMBL434421;DTXSID10295662;ASYASKBLHYSMEG-UHFFFAOYSA-N;ethyl beta-oxocyclohexanepropionate;Ethyl 3-Cyclohexy-3-Oxopropionate;AB7174;Ethyl 3-Cyclohexyl-3-oxo-propionate;AKOS010951903;Ethyl 3-(cyclohexyl)-3-oxopropanoate;AB20265;AC-1356;NSC-103765;AS-44822;SY005176;ETHYL 3-CYCLOHEXYL-3-OXOPROPIONATE;AM20070459;CS-0122075;E1126;FT-0648414;3-Cyclohexyl-3-oxopropionic Acid Ethyl Ester;EN300-65349;3-cyclohexyl-3-oxo-propionic acid ethyl ester, AldrichCPR

Chemical Property of Ethyl 3-cyclohexyl-3-oxopropanoate

Chemical Property:

• Vapor Pressure: 0.00516mmHg at 25°C
• Refractive Index: 1.463
• Boiling Point: 275.2 °C at 760 mmHg
• PKA: 10.51±0.20(Predicted)
• Flash Point: 115.8 °C
• PSA: 43.37000
• Density: 1.039 g/cm³
• LogP: 2.08900
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 198.125594432
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

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

Ethyl3-Cyclohexyl-3-oxopropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3-cyclohexyl-3-oxopropanoate

There total 21 articles about Ethyl 3-cyclohexyl-3-oxopropanoate 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: 99.0%

→ ethyl 3-cyclohexyl-3-oxopropanoate (15971-92-3)

Guidance literature:

Reference yield: 94.0%

ethyl acetate (141-78-6) + cyclohexanylcarbonyl chloride (2719-27-9) → ethyl 3-cyclohexyl-3-oxopropanoate (15971-92-3)

Guidance literature:

ethyl acetate; cyclohexanylcarbonyl chloride; With 1-methyl-1H-imidazole; In toluene; at -45 ℃; for 0.166667h;

With titanium tetrachloride; N-ethyl-N,N-diisopropylamine; In toluene; at -45 ℃; for 0.5h;

DOI:10.1021/ja043833o

Reference yield: 85.0%

diazoacetic acid ethyl ester (623-73-4) + cyclohexanecarbaldehyde (2043-61-0) → ethyl 3-cyclohexyl-3-oxopropanoate (15971-92-3)

Guidance literature:

niobium pentachloride; In dichloromethane; at 27 ℃; for 3.5h;

DOI:10.1016/j.tet.2004.11.027

upstream raw materials:

ethyl cyclohexanecarboxylate

ethyl acetate

Cyclohexyl methyl ketone

Diethyl carbonate

Downstream raw materials:

5-cyclohexyl-1,2-dihydro-pyrazol-3-one

3-cyclohexyl-2H-isoxazol-5-one

C₂₁H₃₀N₂O₅

5-cyclohexyl-3-hydroxyisoxazole

Refernces

• 1、 Yadav,Subba Reddy,Eeshwaraiah,Reddy. "Niobium(V) chloride-catalyzed C-H insertion reactions of α-diazoesters: Synthesis of β-keto esters". . p. 875 - 878. Retrieved 2005.
• 2、 Chen, Jiajia,Joseph, Devaneyan,Xia, Yuanzhi,Lee, Sunwoo. "Amide/Ester Cross-Coupling via C-N/C-H Bond Cleavage: Synthesis of β-Ketoesters". . p. 5943 - 5953. Retrieved 2021/04/02.
• 3、 -. "Pyrazole alcohol compound, pharmaceutical composition thereof and application thereof to drugs". Paragraph 0128; 0131. . Retrieved 2018/10/19.