CHEBI:39429 - hexafluoroacetone

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ChEBI Name hexafluoroacetone
ChEBI ID CHEBI:39429
Definition A ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C3F6O
Net Charge 0
Average Mass 166.02192
Monoisotopic Mass 165.98533
InChI InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
InChIKey VBZWSGALLODQNC-UHFFFAOYSA-N
SMILES FC(F)(F)C(=O)C(F)(F)F
Roles Classification
Chemical Role(s): NMR chemical shift reference compound
Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.
Application(s): NMR chemical shift reference compound
Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.
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ChEBI Ontology
Outgoing hexafluoroacetone (CHEBI:39429) has role NMR chemical shift reference compound (CHEBI:228364)
hexafluoroacetone (CHEBI:39429) is a ketone (CHEBI:17087)
hexafluoroacetone (CHEBI:39429) is a perfluorinated compound (CHEBI:134091)
IUPAC Name
1,1,1,3,3,3-hexafluoroacetone
Synonyms Sources
(CF3)2CO NIST Chemistry WebBook
1,1,1,3,3,3-hexafluoro-2-propanone ChemIDplus
6FK ChemIDplus
hexafluoropropanone NIST Chemistry WebBook
perfluoro-2-propanone ChemIDplus
perfluoroacetone ChemIDplus
Manual Xrefs Databases
CN102964231 Patent
CN102976908 Patent
Hexafluoroacetone Wikipedia
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Registry Numbers Types Sources
27263 Gmelin Registry Number Gmelin
607236 Reaxys Registry Number Reaxys
607236 Beilstein Registry Number Beilstein
684-16-2 CAS Registry Number NIST Chemistry WebBook
684-16-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
22481381 PubMed citation Europe PMC
24186328 PubMed citation Europe PMC
Last Modified
09 January 2024