1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2-tetrafluoroethoxy)butane

• ChemBase ID: 93835
• Molecular Formular: C6H2F12O
• Molecular Mass: 318.0603184
• Monoisotopic Mass: 317.99140332
• SMILES: O(C(C(F)F)(F)F)C(F)(C(C(F)(F)C(F)F)(F)F)F
• Canonical SMILES: FC(C(OC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6H2F12O/c7-1(8)3(11,12)5(15,16)6(17,18)19-4(13,14)2(9)10/h1-2H
• InChIKey: AWIZRYZDKMGMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2-tetrafluoroethoxy)butane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-1-(1,1,2,2-tetrafluoroethoxy)butane
• Synonyms: 1H-Perfluorobutyl-1H-perfluoroethyl ether

Database IDs

• MDL Number: MFCD09259040
• PubChem SID: 162080500
• PubChem CID: 2783350

CALCULATED PROPERTIES

• Acid pKa: 18.768038
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1547837
• LogD (pH = 7.4): 4.1547837
• Log P: 4.1547837
• Molar Refractivity: 32.5995 cm^3
• Polarizability: 12.889149 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant