Ethyl 5-bromo-5-hexenoate , CAS No.485320-24-9

CAS: 485320-24-9 Cat. No.: E1270588 Formule: C₈H₁₃BrO₂ Poids moléculaire: 221.094 PubChem CID: 24721706

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Specifications

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Noms et identifiants

• Sourires canoniques: CCOC(=O)CCCC(=C)Br
• IUPAC Name: ethyl 5-bromohex-5-enoate
• InChIKey: TUFYYHHBZMEIAW-UHFFFAOYSA-N
• INCHI: 1S/C8H13BrO2/c1-3-11-8(10)6-4-5-7(2)9/h2-6H2,1H3
• Isomères SMILES: CCOC(=O)CCCC(=C)Br
• PubChem CID: 24721706
• Poids moléculaire: 221.094

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Vinyl bromides Monocarboxylic acids and derivatives Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Vinyl bromide - Vinyl halide - Haloalkene - Bromoalkene - Organobromide - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 221.090 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 220.01 Da
• Monoisotopic Mass: 220.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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