Sbb062440 , CAS No.5426-11-9

CAS: 5426-11-9 Cat. No.: S1306897 Formule: C₁₃H₁₂O₃ Poids moléculaire: 216.23

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Specifications

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Noms et identifiants

• Sourires canoniques: CC(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 2-(2-methylpropanoyl)indene-1,3-dione
• InChIKey: GWZHPSHQKPBGNN-UHFFFAOYSA-N
• INCHI: 1S/C13H12O3/c1-7(2)11(14)10-12(15)8-5-3-4-6-9(8)13(10)16/h3-7,10H,1-2H3
• Poids moléculaire: 216.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl alkyl ketones Beta-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanedione - Aryl alkyl ketone - Aryl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone 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

Propriétés chimiques et physiques

• Poids moléculaire: 216.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.079 Da
• Monoisotopic Mass: 216.079 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 319.000
• 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