1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol

• ChemBase ID: 100841
• Molecular Formular: C9H6F12O
• Molecular Mass: 358.1241784
• Monoisotopic Mass: 358.02270345
• SMILES: OC(CC=C)(C(F)(F)C(F)(F)F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: C=CCC(C(C(F)(F)F)(C(F)(F)F)F)(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C9H6F12O/c1-2-3-4(22,6(11,12)9(19,20)21)5(10,7(13,14)15)8(16,17)18/h2,22H,1,3H2
• InChIKey: SZUVYWQIDARZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol
• IUPAC Traditional name: 1,1,1,2,2-pentafluoro-3-(heptafluoropropan-2-yl)hex-5-en-3-ol
• Synonyms: 3-Allyl perfluoro(2-methylpentan-3-ol) 94%

Database IDs

• MDL Number: MFCD08458163
• PubChem SID: 162087569
• PubChem CID: 44717774

CALCULATED PROPERTIES

• Acid pKa: 10.2288885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2353187
• LogD (pH = 7.4): 4.234684
• Log P: 4.235327
• Molar Refractivity: 46.9171 cm^3
• Polarizability: 17.375292 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant