2H-Pyran-2-one, 4-methyl-6-phenyl- , CAS No.4467-30-5

CAS: 4467-30-5 Cat. No.: H1323280 PubChem CID: 12217640

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)OC(=C1)C2=CC=CC=C2
• IUPAC Name: 4-methyl-6-phenylpyran-2-one
• InChIKey: AFUWPRQLOLYFDT-UHFFFAOYSA-N
• INCHI: 1S/C12H10O2/c1-9-7-11(14-12(13)8-9)10-5-3-2-4-6-10/h2-8H,1H3
• Isómeros SMILES: CC1=CC(=O)OC(=C1)C2=CC=CC=C2
• CAS alternativo: 4467-30-5
• PubChem CID: 12217640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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: 186.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.068 Da
• Monoisotopic Mass: 186.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 293.000
• 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