2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol

• ChemBase ID: 8112
• Molecular Formular: C9H3F17O
• Molecular Mass: 450.0923744
• Monoisotopic Mass: 449.99124446
• SMILES: C(CO)(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9H3F17O/c10-2(11,1-27)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h27H,1H2
• InChIKey: OZJOKWZATUYTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
• IUPAC Traditional name: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexan-1-ol
• Synonyms: 1H,1H-Perfluoro(3,5,5-trimethylhexan-1-ol); 1H,1H-Perfluoro-3,5,5-trimethyl-1-hexanol

Database IDs

• CAS Number: 232267-34-4
• MDL Number: MFCD01320737
• PubChem SID: 160971419
• PubChem CID: 2776397

CALCULATED PROPERTIES

• Acid pKa: 12.704208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7379155
• LogD (pH = 7.4): 4.737913
• Log P: 4.7379155
• Molar Refractivity: 48.1472 cm^3
• Polarizability: 18.423239 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/0.1mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 84%

DETAILS

Apollo Scientific Ltd - PC1021

Purity 84% balance of product other isomers.Liquid at room temperature