3,3,4,5,5,5-hexafluoropentan-2-one

• ChemBase ID: 6561
• Molecular Formular: C5H4F6O
• Molecular Mass: 194.0750792
• Monoisotopic Mass: 194.01663407
• SMILES: O=C(C)C(C(C(F)(F)F)F)(F)F
• Canonical SMILES: CC(=O)C(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C5H4F6O/c1-2(12)4(7,8)3(6)5(9,10)11/h3H,1H3
• InChIKey: XHYIGFFINCTUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,5,5,5-hexafluoropentan-2-one
• IUPAC Traditional name: 3,3,4,5,5,5-hexafluoropentan-2-one
• Synonyms: 3,3,4,5,5,5-Hexafluoro-2-pentanone; 3,3,4,5,5,5-Hexafluoropentan-2-one 97%

Database IDs

• CAS Number: 60249-67-4
• MDL Number: MFCD00155853
• PubChem SID: 160969868
• PubChem CID: 2775021

CALCULATED PROPERTIES

• Acid pKa: 14.783283
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.200008
• LogD (pH = 7.4): 2.200008
• Log P: 2.200008
• Molar Refractivity: 26.1434 cm^3
• Polarizability: 9.847367 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%