3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol

• ChemBase ID: 7263
• Molecular Formular: C7H5F11O
• Molecular Mass: 314.0964352
• Monoisotopic Mass: 314.0164752
• SMILES: C(C(C(CCO)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCCC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F11O/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2
• InChIKey: CEUQRWZHUUPZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
• Synonyms: 2-[Perfluoro(3-methylbut-1-yl)]ethan-1-ol; 3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol 97%; 1H,1H,2H,2H-Perfluoro-5-methylhexan-1-ol

Database IDs

• CAS Number: 89076-11-9
• MDL Number: MFCD00153250
• PubChem SID: 160970570
• PubChem CID: 2776218

CALCULATED PROPERTIES

• Acid pKa: 15.764036
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2477295
• LogD (pH = 7.4): 3.2477295
• Log P: 3.2477295
• Molar Refractivity: 37.1093 cm^3
• Polarizability: 14.253323 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/36mm
• Density: 1.677
• Refractive Index: 1.325

Safety Information

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

Product Information

• Purity: 97%