ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

• ChemBase ID: 96484
• Molecular Formular: C8H7F7O3
• Molecular Mass: 284.1282024
• Monoisotopic Mass: 284.02834162
• SMILES: O(C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F)CC
• Canonical SMILES: CCOC(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3
• InChIKey: CMGCMFZWEPCGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
• IUPAC Traditional name: ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate
• Synonyms: Ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate; Ethyl 2H,2H-perfluoro-3-oxohexanoate 97%

Database IDs

• CAS Number: 336-62-9
• MDL Number: MFCD00015326
• PubChem SID: 162083133
• PubChem CID: 520647

CALCULATED PROPERTIES

• Acid pKa: 5.1273875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5093653
• LogD (pH = 7.4): 0.81012607
• Log P: 3.0348244
• Molar Refractivity: 42.4028 cm^3
• Polarizability: 16.076525 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/40mm
• Refractive Index: 1.36

Safety Information

• Storage Warning: Flammable/Irritant