ethyl 4,4,4-trifluoro-2-methylbutanoate

• ChemBase ID: 8019
• Molecular Formular: C7H11F3O2
• Molecular Mass: 184.1562496
• Monoisotopic Mass: 184.07111425
• SMILES: O=C(C(CC(F)(F)F)C)OCC
• Canonical SMILES: CCOC(=O)C(CC(F)(F)F)C
• InChI: InChI=1S/C7H11F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h5H,3-4H2,1-2H3
• InChIKey: ANNZGOFOWCNVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-2-methylbutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-2-methylbutanoate
• Synonyms: Ethyl 2-methyl-4,4,4-trifluorobutyrate; Ethyl 2-methyl-4,4,4-trifluorobutyrate 95%

Database IDs

• CAS Number: 136564-76-6
• MDL Number: MFCD00190636
• PubChem SID: 160971326
• PubChem CID: 2737205

CALCULATED PROPERTIES

• Acid pKa: 19.659056
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1576087
• LogD (pH = 7.4): 2.1576087
• Log P: 2.1576087
• Molar Refractivity: 36.7471 cm^3
• Polarizability: 13.958455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-145°C

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95+%