Ethyl 8-oxo-8-(9-phenanthryl)octanoate , CAS No.898752-94-8

CAS: 898752-94-8 Cat. No.: E947621 Molecular Weight: 362.469 PubChem CID: 24727385

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCCC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31
• IUPAC Name: ethyl 8-oxo-8-phenanthren-9-yloctanoate
• InChIKey: GEJMVDOTFHRTPK-UHFFFAOYSA-N
• INCHI: 1S/C24H26O3/c1-2-27-24(26)16-6-4-3-5-15-23(25)22-17-18-11-7-8-12-19(18)20-13-9-10-14-21(20)22/h7-14,17H,2-6,15-16H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCCCC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31
• PubChem CID: 24727385
• Molecular Weight: 362.469

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Butyrophenones Naphthalenes Aryl alkyl ketones Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Butyrophenone - Naphthalene - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: 362.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 362.188 Da
• Monoisotopic Mass: 362.188 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 486.000
• 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