1,1,1,5,5,5-hexafluoro-4-hydroxy-4-methylpentan-2-one

• ChemBase ID: 99002
• Molecular Formular: C6H6F6O2
• Molecular Mass: 224.1010592
• Monoisotopic Mass: 224.02719875
• SMILES: FC(C(=O)CC(C(F)(F)F)(C)O)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(C(F)(F)F)(O)C
• InChI: InChI=1S/C6H6F6O2/c1-4(14,6(10,11)12)2-3(13)5(7,8)9/h14H,2H2,1H3
• InChIKey: MLQZVJWKNRVVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-hydroxy-4-methylpentan-2-one
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-hydroxy-4-methylpentan-2-one
• Synonyms: 1,1,1,5,5,5-Hexafluoro-2-hydroxy-2-methylpentan-4-one; 4-Hydroxy-4-methyl-3H,3H-perfluoropentan-2-one

Database IDs

• CAS Number: 649-65-0
• PubChem SID: 162085304
• PubChem CID: 45075666

CALCULATED PROPERTIES

• Acid pKa: 4.7080283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0985979
• LogD (pH = 7.4): -0.6179248
• Log P: 1.9538131
• Molar Refractivity: 33.3651 cm^3
• Polarizability: 12.291901 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant