Ethyl 2-benzoyl-4-cyanobutanoate - ≥95% , CAS No.5415-48-5

CAS: 5415-48-5 Cat. No.: E1023045 Molecular Weight: 245.28 PubChem CID: 222975

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CCC#N)C(=O)C1=CC=CC=C1
• IUPAC Name: ethyl 2-benzoyl-4-cyanobutanoate
• InChIKey: BNHMUKSUHCFTQB-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO3/c1-2-18-14(17)12(9-6-10-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9H2,1H3
• Isomeric SMILES: CCOC(=O)C(CCC#N)C(=O)C1=CC=CC=C1
• PubChem CID: 222975
• Molecular Weight: 245.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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 Beta-keto acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 245.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 245.105 Da
• Monoisotopic Mass: 245.105 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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