ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

• ChemBase ID: 6552
• Molecular Formular: C7H8F6O2
• Molecular Mass: 238.1276392
• Monoisotopic Mass: 238.04284882
• SMILES: C(C(CC(=O)OCC)C(F)(F)F)(F)(F)F
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H8F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
• InChIKey: YFOXNPBIIPXUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
• Synonyms: Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)-butyrate; Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate; Ethyl (2H-perfluoroprop-2-yl)acetate 97%; Ethyl 4,4,4-trifluoro-3-(trifluoroMethyl)butanoate

Database IDs

• CAS Number: 17327-34-3
• MDL Number: MFCD00236608
• PubChem SID: 160969859
• PubChem CID: 2737240

CALCULATED PROPERTIES

• Acid pKa: 12.6331215
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2005553
• LogD (pH = 7.4): 2.2005527
• Log P: 2.2005553
• Molar Refractivity: 37.7283 cm^3
• Polarizability: 14.025283 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 15°C

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%