Ethyl 4-(1-Naphthyl)-2，4-dioxobutanoate - ≥95% , CAS No.1019379-49-7

CAS: 1019379-49-7 Cat. No.: E691665 Molecular Weight: 270.27 PubChem CID: 43186904

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)CC(=O)C1=CC=CC2=CC=CC=C21
• IUPAC Name: ethyl 4-naphthalen-1-yl-2,4-dioxobutanoate
• InChIKey: ZZXPDQIRXRJXEI-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c1-2-20-16(19)15(18)10-14(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)CC(=O)C1=CC=CC2=CC=CC=C21
• PubChem CID: 43186904
• Molecular Weight: 270.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Butyrophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Naphthalenes Gamma-keto acids and derivatives Aryl alkyl ketones Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Butyrophenone - Naphthalene - Aryl alkyl ketone - Aryl ketone - Gamma-keto acid - Fatty acid ester - 1,3-diketone - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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: 270.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• 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