Ethyl 6-(3-bromophenyl)-6-oxohexanoate , CAS No.93568-69-5

CAS: 93568-69-5 Cat. No.: E1243330 Fórmula: C₁₄H₁₇BrO₃ Peso molecular: 313.191 PubChem CID: 24727287

Storage

Room temperature

Shipped In

Normal

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)CCCCC(=O)C1=CC(=CC=C1)Br

IUPAC Name

ethyl 6-(3-bromophenyl)-6-oxohexanoate

InChIKey

WBPHALFXTSWKHZ-UHFFFAOYSA-N

INCHI

1S/C14H17BrO3/c1-2-18-14(17)9-4-3-8-13(16)11-6-5-7-12(15)10-11/h5-7,10H,2-4,8-9H2,1H3

Isómeros SMILES

CCOC(=O)CCCCC(=O)C1=CC(=CC=C1)Br

PubChem CID

24727287

Peso molecular

313.191

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Fatty acid ester - Halobenzene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Peso molecular: 313.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 312.036 Da
• Monoisotopic Mass: 312.036 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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