Ethyl 2-bromoheptanoate - ≥99% , CAS No.5333-88-0

CAS: 5333-88-0 Cat. No.: E695185 Fórmula: C₉H₁₇BrO₂ Peso molecular: 237.13 Número CE: 226-249-7 PubChem CID: 95333

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥99%

Propriedades do produto

• ALogP: 3.6

Nomes e identificadores

• Sorrisos canónicos: CCCCCC(C(=O)OCC)Br
• IUPAC Name: ethyl 2-bromoheptanoate
• InChIKey: GNCLPIAYAPQPOU-UHFFFAOYSA-N
• INCHI: 1S/C9H17BrO2/c1-3-5-6-7-8(10)9(11)12-4-2/h8H,3-7H2,1-2H3
• SMILES isoméricas: CCCCCC(C(=O)OCC)Br
• PubChem CID: 95333
• Peso molecular: 237.13

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: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 237.130 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 236.041 Da
• Monoisotopic Mass: 236.041 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 126.000
• 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