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

• ChemBase ID: 8257
• Molecular Formular: C11H5F17O2
• Molecular Mass: 492.1290544
• Monoisotopic Mass: 492.00180914
• 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)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)F
• InChI: InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3
• InChIKey: DRLDSHOYANTUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30377-52-7
• MDL Number: MFCD00039245
• PubChem SID: 160971564
• PubChem CID: 121681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.316184
• LogD (pH = 7.4): 6.316184
• Log P: 6.316184
• Molar Refractivity: 55.8476 cm^3
• Polarizability: 21.945248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84-85°C/15mm

Safety Information

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

Product Information

• Purity: 97%