Ethyl 2-oxocyclopentanecarboxylate

Base Information

• Chemical Name: Ethyl 2-oxocyclopentanecarboxylate
• CAS No.: 611-10-9
• Molecular Formula: C8H12O3
• Molecular Weight: 156.181
• Hs Code.: 29183000
• European Community (EC) Number: 210-253-0
• NSC Number: 22055,5658
• DSSTox Substance ID: DTXSID80871790
• Nikkaji Number: J23.239D
• ChEMBL ID: CHEMBL3747058
• Mol file: 611-10-9.mol

Synonyms:ethyl 2-oxocyclopentanecarboxylate

Chemical Property of Ethyl 2-oxocyclopentanecarboxylate

Chemical Property:

• Appearance/Colour: clear colourless to pale yellow liquid
• Vapor Pressure: 0.0743mmHg at 25°C
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 228.2 °C at 760 mmHg
• PKA: 12.02±0.20(Predicted)
• Flash Point: 77.8 °C
• PSA: 43.37000
• Density: 1.12 g/cm³
• LogP: 0.91870
• Storage Temp.: 2-8°C
• Water Solubility.: insoluble
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 156.078644241
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-oxocyclopentanecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 23-24/25-36/37-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCOC(=O)C1CCCC1=O
• Uses: Ethyl 2-oxocyclopentanecarboxylate was used in stereoselective synthesis of (±)-cis,cis-spiro[4.4]nonane-1,6-diol. It was also used in the synthesis of tanikolide.

Technology Process of Ethyl 2-oxocyclopentanecarboxylate

There total 42 articles about Ethyl 2-oxocyclopentanecarboxylate 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%

diethyl adipate (141-28-6) → 2-ethoxycarbonyl-1-cyclopentanone (611-10-9)

Guidance literature:

With sodium methylate; at 150 ℃;

Reference yield: 94.3%

oxime of ethyl cyclopentanone-2-carboxylate → 2-ethoxycarbonyl-1-cyclopentanone (611-10-9)

Guidance literature:

With (Bu₄N)₂S₂O₈; In 1,2-dichloro-ethane; for 1.5h; Heating;

DOI:10.1080/00397919908086071

Reference yield: 92.0%

ethanol (64-17-5) + methyl 2-oxocyclopentane-1-carboxylate (10472-24-9,265317-94-0) → 2-ethoxycarbonyl-1-cyclopentanone (611-10-9)

Guidance literature:

With toluene-4-sulfonic acid; for 24h; Heating;

DOI:10.1080/00397919508012677

upstream raw materials:

ethanol

1,1,4-butanetricarboxylic acid triethyl ester

sodium ethanolate

adipinic acid monoethyl ester

Downstream raw materials:

2-Keto-N-(8'-chinolyl)-cyclopentan-carboxyamid

2-oxo-cyclopentanecarboxylic acid-[1]naphthylamide

2-oxo-cyclopentanecarboxylic acid o-anisidide

9-hydroxy-7-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

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