ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate

• ChemBase ID: 9424
• Molecular Formular: C11H6F16O2
• Molecular Mass: 474.1385912
• Monoisotopic Mass: 474.01123095
• SMILES: C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)C(C(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H6F16O2/c1-2-29-4(28)6(16,17)8(20,21)10(24,25)11(26,27)9(22,23)7(18,19)5(14,15)3(12)13/h3H,2H2,1H3
• InChIKey: HRSRZMSDVRJBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• Synonyms: Ethyl 9H-perfluorononanoate; Ethyl 9H-perfluorononanoate 97%

Database IDs

• CAS Number: 1799-47-9
• MDL Number: MFCD00153152
• PubChem SID: 160972731
• PubChem CID: 2737219

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8274236
• LogD (pH = 7.4): 5.8274236
• Log P: 5.8274236
• Molar Refractivity: 54.9579 cm^3
• Polarizability: 21.78408 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 112°C/40mm
• Refractive Index: 1.32; 1.3200

Safety Information

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

Product Information

• Purity: 97%