3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octan-1-ol

• ChemBase ID: 7269
• Molecular Formular: C9H5F15O
• Molecular Mass: 414.111448
• Monoisotopic Mass: 414.01008808
• SMILES: C(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F15O/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h25H,1-2H2
• InChIKey: WVZPXINSJOBSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octan-1-ol
• Synonyms: 2-(Perfluoro-5-methylhexyl)ethanol; 1H,1H,2H,2H-Perfluoro-7-methyloctan-1-ol 98%; 1H,1H,2H,2H-Perfluoro-7-methyloctan-1-ol

Database IDs

• CAS Number: 20015-46-7
• MDL Number: MFCD00153251
• PubChem SID: 160970576
• PubChem CID: 2776232

CALCULATED PROPERTIES

• Acid pKa: 15.763865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.649015
• LogD (pH = 7.4): 4.649015
• Log P: 4.649015
• Molar Refractivity: 46.4453 cm^3
• Polarizability: 18.072762 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/25mm
• Density: 1.745; 1.754
• Refractive Index: 1.323

Safety Information

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

Product Information

• Purity: 98%