5,6-Decanedione , CAS No.5579-73-7

CAS: 5579-73-7 Cat. No.: D667979 Formula: C₁₀H₁₈O₂ Peso molecolare: 170.25 PubChem CID: 79690

Synonyms

5,6-Decanedione|decane-5,6-dione|Bivaleryl

Storage

Room temperature

Specifiche

Sinonimi

5,6-Decanedione | decane-5,6-dione | Bivaleryl

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.3

Nomi e identificatori

Sorrisi canonici

CCCCC(=O)C(=O)CCCC

IUPAC Name

decane-5,6-dione

InChIKey

JWBLHPVQAOSXRF-UHFFFAOYSA-N

INCHI

1S/C10H18O2/c1-3-5-7-9(11)10(12)8-6-4-2/h3-8H2,1-2H3

Isomeri SMILES

CCCCC(=O)C(=O)CCCC

PubChem CID

79690

Peso molecolare

170.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-diketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-diketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 170.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• 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