Ethyl 5-(4-nitrophenyl)-5-oxovalerate - ≥95% , CAS No.898777-59-8

CAS: 898777-59-8 Cat. No.: E1277899 Peso molecular: 265.27 PubChem CID: 24727507

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: ethyl 5-(4-nitrophenyl)-5-oxopentanoate
• InChIKey: PYDJNTHFFDADIE-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO5/c1-2-19-13(16)5-3-4-12(15)10-6-8-11(9-7-10)14(17)18/h6-9H,2-5H2,1H3
• Isómeros SMILES: CCOC(=O)CCCC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• PubChem CID: 24727507
• Peso molecular: 265.27

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 Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic salt - Organic cation - 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: 265.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 265.095 Da
• Monoisotopic Mass: 265.095 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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