2-Acetoxy-4'-butoxybenzophenone , CAS No.890098-56-3

CAS: 890098-56-3 Cat. No.: A947358 Fórmula: C₁₉H₂₀O₄ Peso molecular: 312.365 PubChem CID: 24722894

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CCCCOC1=CC=C(C=C1)C(=O)C2=CC=CC=C2OC(=O)C

IUPAC Name

[2-(4-butoxybenzoyl)phenyl] acetate

InChIKey

OQRLSPZBDMEJGT-UHFFFAOYSA-N

INCHI

1S/C19H20O4/c1-3-4-13-22-16-11-9-15(10-12-16)19(21)17-7-5-6-8-18(17)23-14(2)20/h5-12H,3-4,13H2,1-2H3

Isómeros SMILES

CCCCOC1=CC=C(C=C1)C(=O)C2=CC=CC=C2OC(=O)C

PubChem CID

24722894

Peso molecular

312.365

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 Phenol ethers Benzoyl derivatives Alkyl aryl ethers 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 - Phenol ether - Alkyl aryl ether - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - 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: 312.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 312.136 Da
• Monoisotopic Mass: 312.136 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 385.000
• 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