Decafluorocyclohexanone , CAS No.1898-91-5

CAS: 1898-91-5 Cat. No.: D1062766 Formula: C₆F₁₀O Molecular Weight: 278.05 EC Number: 829-061-9 PubChem CID: 12570757

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1(=O)C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexan-1-one
• InChIKey: YUMDTEARLZOACP-UHFFFAOYSA-N
• INCHI: 1S/C6F10O/c7-2(8)1(17)3(9,10)5(13,14)6(15,16)4(2,11)12
• Isomeric SMILES: C1(=O)C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F
• PubChem CID: 12570757
• Molecular Weight: 278.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Cyclic ketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-haloketone - Cyclic ketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
• 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

Chemical and Physical Properties

• Melt Point(°C): 24
• Molecular Weight: 278.050 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 0
• Exact Mass: 277.979 Da
• Monoisotopic Mass: 277.979 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 337.000
• 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