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

CAS: 5579-73-7 Cat. No.: D667979 Summenformel: C₁₀H₁₈O₂ Molekulargewicht: 170.25 PubChem CID: 79690

Synonyms

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

Storage

Room temperature

Spezifikationen

Synonyme

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

Storage

Room temperature

Produkteigenschaften

ALogP

2.3

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

CCCCC(=O)C(=O)CCCC

PubChem CID

79690

Molekulargewicht

170.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Alpha-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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