1,3-bis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]propan-2-ol

• ChemBase ID: 99314
• Molecular Formular: C13H12F16O3
• Molecular Mass: 520.2070312
• Monoisotopic Mass: 520.05309576
• SMILES: OC(COCC(F)(C(F)(C(F)(C(F)F)F)F)F)COCC(C(F)(C(F)(F)C(F)F)F)(F)F
• Canonical SMILES: OC(COCC(C(C(C(F)F)(F)F)(F)F)(F)F)COCC(C(C(C(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H12F16O3/c14-6(15)10(22,23)12(26,27)8(18,19)3-31-1-5(30)2-32-4-9(20,21)13(28,29)11(24,25)7(16)17/h5-7,30H,1-4H2
• InChIKey: OMRICZUYPTUKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]propan-2-ol
• IUPAC Traditional name: 1,3-bis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]propan-2-ol
• Synonyms: 1,3-Bis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]propan-2-ol; 1,3-Bis(1H,1H,5H-perfluoropentoxy)propan-2-ol

Database IDs

• PubChem SID: 162105259
• PubChem CID: 14909233

CALCULATED PROPERTIES

• Acid pKa: 13.679864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.583767
• LogD (pH = 7.4): 4.5837665
• Log P: 4.583767
• Molar Refractivity: 67.1473 cm^3
• Polarizability: 26.322857 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 178°C/0.8mm

Safety Information

• Storage Warning: Irritant