1,1,1-trifluoro-6-methylheptane-2,4-dione

• ChemBase ID: 98861
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: FC(F)(F)C(=O)CC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)CC(=O)C(F)(F)F)C
• InChI: InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
• InChIKey: XWBVTGFPQXBNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-6-methylheptane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluoro-6-methylheptane-2,4-dione
• Synonyms: 4-Methyl-1-(trifluoroacetyl)pentan-2-one; 2,4-Dioxo-6-methyl-1,1,1-trifluoroheptane; 6-Methyl-1,1,1-trifluoroheptane-2,4-dione

Database IDs

• CAS Number: 461-92-7
• MDL Number: MFCD00045107
• PubChem SID: 162085208
• PubChem CID: 68038

CALCULATED PROPERTIES

• Polarizability: 15.154869 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.823574
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1344864
• LogD (pH = 7.4): 0.41080087
• Log P: 2.892586
• Molar Refractivity: 40.8767 cm^3

PROPERTIES

Safety Information

• Storage Warning: Flammable