ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

• ChemBase ID: 8260
• Molecular Formular: C7H5F9O2
• Molecular Mass: 292.0990288
• Monoisotopic Mass: 292.01458338
• SMILES: C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F9O2/c1-2-18-3(17)4(8,9)5(10,11)6(12,13)7(14,15)16/h2H2,1H3
• InChIKey: JBEYNXOZKKQLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• Synonyms: Ethyl perfluoropentanoate; Ethyl perfluoropentanoate 98%

Database IDs

• CAS Number: 424-36-2
• MDL Number: MFCD00077523
• PubChem SID: 160971567
• PubChem CID: 526456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.513613
• LogD (pH = 7.4): 3.513613
• Log P: 3.513613
• Molar Refractivity: 37.1756 cm^3
• Polarizability: 14.334439 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C

Safety Information

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

Product Information

• Purity: 98%