GRADE & PURITY ≥97%

Synonyms

2-Carbethoxycyclopentanone | Ethyl cyclopentanone-2-carboxylate | Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester | Ethyl 2-oxocyclopentanecarboxylate | MFCD00001412 | Cyclopentanone-2-carboxylic acid ethyl ester | ethyl 2-oxocyclopentane-1-carboxylate |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Phase-transfer benzylation reaction of ethyl 2-oxocyclopentanecarboxylate with benzyl bromide in microreactor has been investigated. Ethyl 2-oxocyclopentanecarboxylate participates in cobalt (II) Schiff′s base complex catalyzed oxidation of primary and secondary alcohols.
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.

Specifications

Synonyms

2-Carbethoxycyclopentanone | Ethyl cyclopentanone-2-carboxylate | Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester | Ethyl 2-oxocyclopentanecarboxylate | MFCD00001412 | Cyclopentanone-2-carboxylic acid ethyl ester | ethyl 2-oxocyclopentane-1-carboxylate |

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184231
• Canonical Smiles: CCOC(=O)C1CCCC1=O
• IUPAC Name: ethyl 2-oxocyclopentane-1-carboxylate
• InChIKey: JHZPNBKZPAWCJD-UHFFFAOYSA-N
• INCHI: 1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCCC1=O
• WGK Germany: 3
• Alternate CAS: 611-10-9
• NSC Number: 5658
• MeSH Entry Terms: ethyl 2-oxocyclopentanecarboxylate
• Molecular Weight: 156.18
• Beilstein: 387787
• Reaxy-Rn: 387787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.451
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77℃
• Boil Point(°C): 102-104°C
• Molecular Weight: 156.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 156.079 Da
• Monoisotopic Mass: 156.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1