Valone , CAS No.83-28-3

CAS: 83-28-3 Cat. No.: V1069328 分子式: C₁₄H₁₄O₃ 分子量: 230.26 EC番号: 201-464-9 PubChem CID: 6733

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: 2-(3-methylbutanoyl)indene-1,3-dione
• InChIKey: PVWMAOPFDINGAY-UHFFFAOYSA-N
• INCHI: 1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3
• 異性体SMILES: CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O
• PubChem CID: 6733
• 分子量: 230.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 230.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.094 Da
• Monoisotopic Mass: 230.094 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 332.000
• 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