methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate

• ChemBase ID: 100863
• Molecular Formular: C6H3F9O2
• Molecular Mass: 278.0724488
• Monoisotopic Mass: 277.99893332
• SMILES: O(C(=O)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3
• InChIKey: OSDPSOBLGQUCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
• Synonyms: Methyl perfluoropentanoate 98%

Database IDs

• CAS Number: 13038-26-1
• MDL Number: MFCD00443384
• PubChem SID: 162086990
• PubChem CID: 526458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.156805
• LogD (pH = 7.4): 3.156805
• Log P: 3.156805
• Molar Refractivity: 32.427 cm^3
• Polarizability: 12.717989 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C

Safety Information

• Storage Warning: Flammable