(10E)-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-10-en-1-ol

• ChemBase ID: 12103
• Molecular Formular: C19H21F17O
• Molecular Mass: 588.3422944
• Monoisotopic Mass: 588.13209503
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(/C=C/CCCCCCCCCO)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCCCCCCCCC/C=C/C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H21F17O/c20-12(21,10-8-6-4-2-1-3-5-7-9-11-37)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8,10,37H,1-7,9,11H2/b10-8+
• InChIKey: MUCVGEGAZDOIDJ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10E)-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-10-en-1-ol; 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-10-en-1-ol
• IUPAC Traditional name: (10E)-12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-10-en-1-ol; 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-10-en-1-ol
• Synonyms: 11-(Perfluoro-n-octyl)undec-10-en-1-ol; 11-(Perfluoro-n-octyl)undec-10-en-1-ol 97%

Database IDs

• CAS Number: 85857-16-5
• MDL Number: MFCD00236713
• PubChem SID: 160975410
• PubChem CID: 5708700

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 9.268876
• LogD (pH = 7.4): 9.268876
• Log P: 9.268876
• Molar Refractivity: 93.668 cm^3
• Polarizability: 34.517174 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 157°C/3mm
• Density: 1.417
• Refractive Index: 1.37; 1.370

Safety Information

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

Product Information

• Purity: 97%