ethyl 5,5,5-trifluoro-4-oxopentanoate

• ChemBase ID: 64009
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: C(C(=O)OCC)CC(=O)C(F)(F)F
• Canonical SMILES: CCOC(=O)CCC(=O)C(F)(F)F
• InChI: InChI=1S/C7H9F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h2-4H2,1H3
• InChIKey: SYCYZTBFHCQFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5,5-trifluoro-4-oxopentanoate
• IUPAC Traditional name: ethyl 5,5,5-trifluoro-4-oxopentanoate
• Synonyms: Ethyl 5,5,5-trifluoro-4-oxopentanoate

Database IDs

• CAS Number: 70961-05-6
• MDL Number: MFCD12828184
• PubChem SID: 162029748
• PubChem CID: 13379932

CALCULATED PROPERTIES

• Acid pKa: 11.011838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5661719
• LogD (pH = 7.4): 1.5660671
• Log P: 1.5661732
• Molar Refractivity: 37.616 cm^3
• Polarizability: 14.1960945 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%