4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-en-1-ol

• ChemBase ID: 9020
• Molecular Formular: C9H5F13O
• Molecular Mass: 376.1146416
• Monoisotopic Mass: 376.01328164
• SMILES: C(C(C(C(C(/C=C/CO)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: OC/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2,23H,3H2/b2-1+
• InChIKey: ATYZUVRSTXBJLR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-en-1-ol; (2E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-en-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-en-1-ol; (2E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-en-1-ol
• Synonyms: 1H,1H,2H,3H-Perfluoronon-2-en-1-ol; 3-(Perfluorohexyl)prop-2-en-1-ol 98%; 3-(Perfluoro-n-hexyl)prop-2-en-1-ol

Database IDs

• CAS Number: 38550-47-9
• MDL Number: MFCD00042355
• PubChem SID: 160972327
• PubChem CID: 5708693

CALCULATED PROPERTIES

• Acid pKa: 15.609708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4669485
• LogD (pH = 7.4): 4.4669485
• Log P: 4.4669485
• Molar Refractivity: 47.37 cm^3
• Polarizability: 17.507706 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89°C/10mm
• Density: 1.65; 1.650
• Refractive Index: 1.332

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%