Ethyl 7-[4-(N,N-dimethylamino)phenyl]-7-oxoheptanoate - ≥95% , CAS No.91727-04-7

CAS: 91727-04-7 Cat. No.: E964670 Peso molecular: 291.391 PubChem CID: 13368778

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCCCC(=O)C1=CC=C(C=C1)N(C)C
• IUPAC Name: ethyl 7-[4-(dimethylamino)phenyl]-7-oxoheptanoate
• InChIKey: GFYVZFTWWZPMTO-UHFFFAOYSA-N
• INCHI: 1S/C17H25NO3/c1-4-21-17(20)9-7-5-6-8-16(19)14-10-12-15(13-11-14)18(2)3/h10-13H,4-9H2,1-3H3
• Isómeros SMILES: CCOC(=O)CCCCCC(=O)C1=CC=C(C=C1)N(C)C
• PubChem CID: 13368778
• Peso molecular: 291.391

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 Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Fatty acid esters Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - 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: 291.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 291.183 Da
• Monoisotopic Mass: 291.183 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 320.000
• 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