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

• ChemBase ID: 8018
• Molecular Formular: C7H11F3O2
• Molecular Mass: 184.1562496
• Monoisotopic Mass: 184.07111425
• SMILES: O(CC)C(=O)CC(C(F)(F)F)C
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)C
• InChI: InChI=1S/C7H11F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h5H,3-4H2,1-2H3
• InChIKey: SRVTXLPAWBTQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-methylbutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-methylbutanoate
• Synonyms: ETHYL-3-(TRIFLUOROMETHYL)BUTYRATE; Ethyl 3-methyl-4,4,4-trifluorobutyrate; Ethyl 3-methyl-4,4,4-trifluorobutanoate 97%; Ethyl 3-methyl-4,4,4-trifluorobutyrate

Database IDs

• CAS Number: 95853-67-1; 6975-13-9
• MDL Number: MFCD00040847
• PubChem SID: 160971325
• PubChem CID: 228896

CALCULATED PROPERTIES

• Acid pKa: 19.676153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9887742
• LogD (pH = 7.4): 1.9887742
• Log P: 1.9887742
• Molar Refractivity: 36.7958 cm^3
• Polarizability: 13.958529 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136°C
• Refractive Index: 1.36; 1.3602

Safety Information

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

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05221962

MP Biomedicals Rare Chemical collection