ethyl 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate

• ChemBase ID: 99008
• Molecular Formular: C7H11F3O3
• Molecular Mass: 200.1556496
• Monoisotopic Mass: 200.06602887
• SMILES: O=C(CC(C(F)(F)F)(O)C)OCC
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)(O)C
• InChI: InChI=1S/C7H11F3O3/c1-3-13-5(11)4-6(2,12)7(8,9)10/h12H,3-4H2,1-2H3
• InChIKey: IYEGWOWSOYOERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
• Synonyms: Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrate; Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutanoate

Database IDs

• CAS Number: 649-67-2
• MDL Number: MFCD07784252
• PubChem SID: 162085310
• PubChem CID: 45075668

CALCULATED PROPERTIES

• Acid pKa: 11.138725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99455994
• LogD (pH = 7.4): 0.9944818
• Log P: 0.99456096
• Molar Refractivity: 38.3215 cm^3
• Polarizability: 14.705507 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176°C
• Density: 1.221
• Refractive Index: 1.3769

Safety Information

• Storage Warning: Irritant