Cas no 387866-39-9 (Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester)

Hexanoic acid, 6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester is a fluorinated ketoester with potential applications in synthetic organic chemistry, particularly as an intermediate for pharmaceuticals or agrochemicals. The presence of trifluoromethyl and diketone functionalities enhances its reactivity, enabling selective transformations such as nucleophilic substitutions or cyclizations. The tert-butyl ester group offers steric protection, improving stability during synthetic processes. This compound’s structural features make it valuable for introducing fluorinated motifs into target molecules, which can influence bioavailability and metabolic stability. Its well-defined purity and consistent performance ensure reliability in research and industrial settings. Suitable for controlled reactions under anhydrous conditions, it is typically handled with standard laboratory precautions.
Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester structure
387866-39-9 structure
Product Name:Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester
CAS No:387866-39-9
MF:C10H13F3O4
MW:254.203034162521
CID:298816
PubChem ID:45357312
Update Time:2025-06-10

Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester Chemical and Physical Properties

Names and Identifiers

    • Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester
    • tert-butyl 6,6,6-trifluoro-3,5-dioxohexanoate
    • 6,6,6-Tri<wbr>
    • hexanoic <wbr>
    • LogP
    • 6,6,6-TRIFLUORO-3,5-DIOXO-HEXANOIC ACID TERT-BUTYL ESTER
    • 387866-39-9
    • 6,6,6-Trifluoro-3,5-dioxo-hexanoic acid,1,1-dimethylethyl ester
    • SCHEMBL3688748
    • AKOS015961489
    • 6,6,6-Trifluoro-3,5-dioxo-hexanoic acid, 1,1-dimethylethyl ester
    • AC-13998
    • 6,6,6-TRIFLUORO-3,5-DIOXO-HEXANOICACID,1,1-DIMETHYLETHYLESTER
    • DTXSID50669969
    • Inchi： 1S/C10H13F3O4/c1-9(2,3)17-8(16)5-6(14)4-7(15)10(11,12)13/h4-5H2,1-3H3
    • InChI Key： OVNWJARUWRLQQZ-UHFFFAOYSA-N
    • SMILES： FC(C(CC(CC(=O)OC(C)(C)C)=O)=O)(F)F

Computed Properties

  • Exact Mass: 254.07659
  • Monoisotopic Mass: 254.077
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 6
  • Complexity: 325
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.9
  • Topological Polar Surface Area: 60.4A^2

Experimental Properties

  • Density: 1.223
  • Boiling Point: 251.1°Cat760mmHg
  • Flash Point: 102.6°C
  • Refractive Index: 1.402
  • PSA: 60.44

Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester Pricemore >>

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Hexanoic acid,6,6,6-trifluoro-3,5-dioxo-, 1,1-dimethylethyl ester Related Literature

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