methyl 2,2,3,3,4,4,5,5-octafluoropentanoate

• ChemBase ID: 6988
• Molecular Formular: C6H4F8O2
• Molecular Mass: 260.0819856
• Monoisotopic Mass: 260.00835513
• SMILES: C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H4F8O2/c1-16-3(15)5(11,12)6(13,14)4(9,10)2(7)8/h2H,1H3
• InChIKey: NARNQFAFGNRNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5-octafluoropentanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5-octafluoropentanoate
• Synonyms: Methyl 5H-perfluoropentanoate; Methyl 5H-octafluoropentanoate; Methyl 2,2,3,3,4,4,5,5-octafluoropentanoate

Database IDs

• CAS Number: 54822-22-9
• MDL Number: MFCD00155900
• PubChem SID: 160970295
• PubChem CID: 2775462

CALCULATED PROPERTIES

• Acid pKa: 19.780851
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6680446
• LogD (pH = 7.4): 2.6680446
• Log P: 2.6680446
• Molar Refractivity: 31.5373 cm^3
• Polarizability: 12.566791 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%