ethyl 5,5,5-trifluoro-3-oxopentanoate

• ChemBase ID: 798078
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: C(=O)(CC(=O)CC(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC(F)(F)F
• InChI: InChI=1S/C7H9F3O3/c1-2-13-6(12)3-5(11)4-7(8,9)10/h2-4H2,1H3
• InChIKey: DMWAVAOXEHOQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5,5-trifluoro-3-oxopentanoate
• IUPAC Traditional name: ethyl 5,5,5-trifluoro-3-oxopentanoate
• Synonyms: 5,5,5-Trifluoro-3-oxo-pentanoic acid ethyl ester

Database IDs

• CAS Number: 127146-29-6

CALCULATED PROPERTIES

• Acid pKa: 9.108295
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5660663
• LogD (pH = 7.4): 1.5577635
• Log P: 1.5661732
• Molar Refractivity: 37.616 cm^3
• Polarizability: 14.1943865 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%