Ethyl 4-Oxocyclohexanecarboxylate - ≥98%(GC) , CAS No.17159-79-4

CAS: 17159-79-4 Cat. No.: E156205 Molecular Weight: 170.21 Beilstein Registry Number: 2520500 EC Number: 628-731-6

GRADE & PURITY ≥98%(GC)

Synonyms

2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose | SCHEMBL4532 | 4-ethoxycarbonylcyclohexanone | 4-ethoxycarbonyl-cyclohexanone | syn-3-[18F]FACBC | AKOS005254935 | PS-5511 | Ethyl 4-oxocyclohexane carboxylate | W-206013 | InChI=1/C9H14O3/c1-2-12-9(11)7-3-5-

Storage

Room temperature

Shipped In

Normal

Overview

Employed in the preparation of dopamine agonists and the skeleton of tetracyclic diterpenes

Specifications

Synonyms

2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose | SCHEMBL4532 | 4-ethoxycarbonylcyclohexanone | 4-ethoxycarbonyl-cyclohexanone | syn-3-[18F]FACBC | AKOS005254935 | PS-5511 | Ethyl 4-oxocyclohexane carboxylate | W-206013 | InChI=1/C9H14O3/c1-2-12-9(11)7-3-5-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488189473
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189473
• Canonical Smiles: CCOC(=O)C1CCC(=O)CC1
• IUPAC Name: ethyl 4-oxocyclohexane-1-carboxylate
• InChIKey: ZXYAWONOWHSQRU-UHFFFAOYSA-N
• INCHI: 1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCC(=O)CC1
• WGK Germany: 3
• Molecular Weight: 170.21
• Beilstein: 2520500
• Reaxy-Rn: 2520501
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2520501&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Chemical and Physical Properties

• Refractive Index: 1.46
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 152°C/40mmHg(lit.)
• Molecular Weight: 170.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1