1,1,1,5,5,6,6,6-Octafluoro-2,4-hexanedione - ≥90% , CAS No.20825-07-4

CAS: 20825-07-4 Cat. No.: O168500 Molecular Weight: 258.07 EC Number: 621-538-8

GRADE & PURITY ≥90%

Synonyms

1,1,1,5,5,6,6,6-octafluorohexane-2,4-dione | 3H,3H-Perfluoro-2,4-hexanedione | F8889-9231 | BS-22038 | DTXSID90174941 | 1,1,1,5,5,6,6,6-Octafluoro-2,4-hexanedione, technical grade, 90% | C6H2F8O2 | 3H,3H-Octafluorohexane-2,4-dione | 1,1,1,5,5,6,6,6-octaki

Storage

Room temperature

Shipped In

Normal

Overview

 Product Application：

1,1,1,5,5,6,6,6-Octafluoro-2,4-hexanedione may be used in the extraction of transition metal ions from water into fluorous solvents. It may be used as a chelating agent for chemical vapor deposition (CVD) of barium fluoride thin films.

Specifications

Synonyms

1, 1, 1, 5, 5, 6, 6, 6-octafluorohexane-2, 4-dione | 3H, 3H-Perfluoro-2, 4-hexanedione | F8889-9231 | BS-22038 | DTXSID90174941 | 1, 1, 1, 5, 5, 6, 6, 6-Octafluoro-2, 4-hexanedione, technical grade, 90% | C6H2F8O2 | 3H, 3H-Octafluorohexane-2, 4-dione | 1, 1, 1, 5, 5, 6, 6, 6-octaki

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488188091
• Canonical Smiles: C(C(=O)C(C(F)(F)F)(F)F)C(=O)C(F)(F)F
• IUPAC Name: 1,1,1,5,5,6,6,6-octafluorohexane-2,4-dione
• InChIKey: MGKBKOFWQWACLM-UHFFFAOYSA-N
• INCHI: 1S/C6H2F8O2/c7-4(8,6(12,13)14)2(15)1-3(16)5(9,10)11/h1H2
• Isomeric SMILES: C(C(=O)C(C(F)(F)F)(F)F)C(=O)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 258.07
• Reaxy-Rn: 1883200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1883200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Alpha-haloketone - Ketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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

• Refractive Index: n20/D 1.3269 (lit.)
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 85-86 °C
• Molecular Weight: 258.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 257.993 Da
• Monoisotopic Mass: 257.993 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 299.000
• 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