1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-2,7-bis(trifluoromethyl)octane

• ChemBase ID: 98701
• Molecular Formular: C10F22
• Molecular Mass: 538.0718704
• Monoisotopic Mass: 537.96487084
• SMILES: FC(F)(C(F)(F)C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10F22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32
• InChIKey: OBAVAMUHCSFDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluoro-2,7-bis(trifluoromethyl)octane
• IUPAC Traditional name: perfluoro-2,7-dimethyloctane
• Synonyms: Perfluoro-2,7-dimethyloctane 97%

Database IDs

• CAS Number: 3021-63-4
• MDL Number: MFCD00233699
• PubChem SID: 162085085
• PubChem CID: 18184

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.163532
• LogD (pH = 7.4): 7.163532
• Log P: 7.163532
• Molar Refractivity: 50.7614 cm^3
• Polarizability: 20.133818 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 144-145°C
• Density: 1.848
• Refractive Index: 1.283

Safety Information

• Storage Warning: Irritant