Ethyl 2-oxocyclohexanecarboxylate - ≥95%(GC) , CAS No.1655-07-8

CAS: 1655-07-8 Cat. No.: E124434 Molecular Weight: 170.21 Beilstein Registry Number: 608356 EC Number: 216-731-5

GRADE & PURITY ≥95%(GC)

Synonyms

ethyl-2-oxocyclohexanecarboxylate | ethyl2-oxocyclohexanecarboxylate | A3669 | (R)-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-(2-FLUORO-4-IODOPHENYLAMINO)BENZAMIDE | 2-Oxocyclo-hexanecarboxylic acid, ethyl ester | AKOS016352937 | SCHEMBL276016 | Z104495370 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl-2-oxocyclohexanecarboxylate | ethyl2-oxocyclohexanecarboxylate | A3669 | (R)-N-(2, 3-DIHYDROXYPROPOXY)-3, 4-DIFLUORO-2-(2-FLUORO-4-IODOPHENYLAMINO)BENZAMIDE | 2-Oxocyclo-hexanecarboxylic acid, ethyl ester | AKOS016352937 | SCHEMBL276016 | Z104495370 |

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488186919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186919
• Canonical Smiles: CCOC(=O)C1CCCCC1=O
• IUPAC Name: ethyl 2-oxocyclohexane-1-carboxylate
• InChIKey: FGSGHBPKHFDJOP-UHFFFAOYSA-N
• INCHI: 1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCCCC1=O
• WGK Germany: 3
• Molecular Weight: 170.21
• Beilstein: 608356
• Reaxy-Rn: 608356
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=608356&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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 85°C
• Boil Point(°C): 160°C/99.8mmHg
• Molecular Weight: 170.210 g/mol
• XLogP3: 1.400
• 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: 186.000
• 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