1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione

• ChemBase ID: 93567
• Molecular Formular: C8H2F12O2
• Molecular Mass: 358.0811184
• Monoisotopic Mass: 357.98631794
• SMILES: FC(C(=O)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F12O2/c9-4(10,2(21)1-3(22)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H2
• InChIKey: WNIYZRDLOGYCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione
• IUPAC Traditional name: 1,1,1,5,5,6,6,7,7,8,8,8-dodecafluorooctane-2,4-dione
• Synonyms: 3H,3H-Perfluorooctane-2,4-dione

Database IDs

• CAS Number: 261503-40-6
• MDL Number: MFCD01075265
• PubChem SID: 162080252
• PubChem CID: 2782575

CALCULATED PROPERTIES

• Acid pKa: 1.2016432
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5427502
• LogD (pH = 7.4): 1.5110289
• Log P: 4.6947193
• Molar Refractivity: 42.1144 cm^3
• Polarizability: 15.877348 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant