3,3,4,4,5,5,6,6,6-nonafluorohexan-2-one

• ChemBase ID: 6485
• Molecular Formular: C6H3F9O
• Molecular Mass: 262.0730488
• Monoisotopic Mass: 262.0040187
• SMILES: FC(C(C(C(C(=O)C)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F9O/c1-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3
• InChIKey: LPPFRPMJUNOKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexan-2-one
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexan-2-one
• Synonyms: 1,1,1,2,2,3,3,4,4-Nonafluoro-5-hexanone; Methyl nonafluorobutyl ketone; 1H,1H,1H-Perfluorohexan-2-one

Database IDs

• CAS Number: 678-18-2
• MDL Number: MFCD00153209
• PubChem SID: 160969792
• PubChem CID: 2775461

CALCULATED PROPERTIES

• Acid pKa: 14.471587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3405366
• LogD (pH = 7.4): 3.3405366
• Log P: 3.3405366
• Molar Refractivity: 31.209 cm^3
• Polarizability: 11.887915 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C

Safety Information

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

Product Information

• Purity: 98%