1,1,1-trifluoro-5-methylhexane-2,4-dione

• ChemBase ID: 97313
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: O=C(CC(=O)C(F)(F)F)C(C)C
• Canonical SMILES: CC(C(=O)CC(=O)C(F)(F)F)C
• InChI: InChI=1S/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3
• InChIKey: LOTZGJDCTDDVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-5-methylhexane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluoro-5-methylhexane-2,4-dione
• Synonyms: 2,4-Dioxo-5-methyl-1,1,1-trifluorohexane; 5-Methyl-1,1,1-trifluorohexane-2,4-dione

Database IDs

• CAS Number: 30984-28-2
• MDL Number: MFCD00045106
• PubChem SID: 162083923
• PubChem CID: 160191

CALCULATED PROPERTIES

• Molar Refractivity: 36.3016 cm^3
• Polarizability: 13.386242 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.948782
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.046211
• LogD (pH = 7.4): 0.32494116
• Log P: 2.7039845

PROPERTIES

Physical Property

• Boiling Point: 61°C/48mm
• Flash Point: 33°C
• Refractive Index: 1.4020

Safety Information

• Storage Warning: Flammable/Irritant