Ethyl 7-(2-naphthyl)-7-oxoheptanoate - ≥95% , CAS No.898752-82-4

CAS: 898752-82-4 Cat. No.: E1270541 Molecular Weight: 298.382 PubChem CID: 11022901

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCC(=O)C1=CC2=CC=CC=C2C=C1
• IUPAC Name: ethyl 7-naphthalen-2-yl-7-oxoheptanoate
• InChIKey: DFOZOSUTXNOXLB-UHFFFAOYSA-N
• INCHI: 1S/C19H22O3/c1-2-22-19(21)11-5-3-4-10-18(20)17-13-12-15-8-6-7-9-16(15)14-17/h6-9,12-14H,2-5,10-11H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCCC(=O)C1=CC2=CC=CC=C2C=C1
• PubChem CID: 11022901
• Molecular Weight: 298.382

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 Aryl alkyl ketones Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Butyrophenone - Naphthalene - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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: 298.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 298.157 Da
• Monoisotopic Mass: 298.157 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 364.000
• 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