Ethyl bicyclo[2.2.1]hept-2-ene-5-carboxylate - ≥95%, mixture of isomers , CAS No.10138-32-6

CAS: 10138-32-6 Cat. No.: E463325 Peso molecular: 166.22

GRADE & PURITY ≥95%, mixture of isomers

Synonyms

E77868 | ETHYL BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE | FT-0766049 | WLN: L55 A CUTJ FVO2 | NSC26489 | NSC-26489 | Ethyl 5-norbornene-2-carboxylate | 2,5-Endomethylene-3-cyclohexene carboxylic acid, ethyl ester | UNII-QEA96R4A1Z | Ethyl (1S,2S,4S)-bicyclo

Storage

Room temperature

Specifications

Sinónimos

E77868 | ETHYL BICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLATE | FT-0766049 | WLN: L55 A CUTJ FVO2 | NSC26489 | NSC-26489 | Ethyl 5-norbornene-2-carboxylate | 2, 5-Endomethylene-3-cyclohexene carboxylic acid, ethyl ester | UNII-QEA96R4A1Z | Ethyl (1S, 2S, 4S)-bicyclo

Especificaciones y pureza

≥95%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488182938
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182938
• Sonrisas canónicas: CCOC(=O)C1CC2CC1C=C2
• IUPAC Name: ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• InChIKey: FCCGTJAGEHZPBF-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3
• Isómeros SMILES: CCOC(=O)C1CC2CC1C=C2
• Peso molecular: 166.22
• Reaxy-Rn: 1950547
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1950547&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Peso molecular: 166.220 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1