methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate

• ChemBase ID: 93569
• Molecular Formular: C8H6F8O3
• Molecular Mass: 302.1186656
• Monoisotopic Mass: 302.01891981
• SMILES: O(C)C(=O)CC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)CC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F8O3/c1-19-4(18)2-3(17)6(11,12)8(15,16)7(13,14)5(9)10/h5H,2H2,1H3
• InChIKey: AXJGVTDNUULIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate
• IUPAC Traditional name: methyl 4,4,5,5,6,6,7,7-octafluoro-3-oxoheptanoate
• Synonyms: Methyl 4H-perfluorobutyl acetoacetate

Database IDs

• MDL Number: MFCD00155896
• PubChem SID: 162080254
• PubChem CID: 2782577

CALCULATED PROPERTIES

• Acid pKa: 6.54148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0854764
• LogD (pH = 7.4): 2.2104223
• Log P: 2.8898985
• Molar Refractivity: 41.4325 cm^3
• Polarizability: 16.162592 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63°C/5mm

Safety Information

• Storage Warning: Irritant