4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one

• ChemBase ID: 6503
• Molecular Formular: C7H5F9O
• Molecular Mass: 276.0996288
• Monoisotopic Mass: 276.01966876
• SMILES: O=C(CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F)C
• Canonical SMILES: CC(=O)CC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O/c1-3(17)2-4(8,6(11,12)13)5(9,10)7(14,15)16/h2H2,1H3
• InChIKey: OFLVBGFDFOVPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one
• IUPAC Traditional name: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexan-2-one
• Synonyms: 1,1,1,2,2,3-Hexafluoro-3-trifluoromethyl-5-hexanone; 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hexan-2-one

Database IDs

• MDL Number: MFCD00155860
• PubChem SID: 160969810
• PubChem CID: 2775053

CALCULATED PROPERTIES

• Acid pKa: 5.5675616
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7431889
• LogD (pH = 7.4): 1.191635
• Log P: 3.0115073
• Molar Refractivity: 36.0323 cm^3
• Polarizability: 13.504413 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%