2-Acetoxy-4'-hexylbenzophenone , CAS No.890098-48-3

CAS: 890098-48-3 Cat. No.: A947357 Peso molecular: 324.42 PubChem CID: 24722890

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCCCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2OC(=O)C
• IUPAC Name: [2-(4-hexylbenzoyl)phenyl] acetate
• InChIKey: JAQQPPLFTNKZSO-UHFFFAOYSA-N
• INCHI: 1S/C21H24O3/c1-3-4-5-6-9-17-12-14-18(15-13-17)21(23)19-10-7-8-11-20(19)24-16(2)22/h7-8,10-15H,3-6,9H2,1-2H3
• Isómeros SMILES: CCCCCCC1=CC=C(C=C1)C(=O)C2=CC=CC=C2OC(=O)C
• PubChem CID: 24722890
• Peso molecular: 324.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenol esters Phenoxy compounds Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 324.400 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 324.173 Da
• Monoisotopic Mass: 324.173 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 396.000
• 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