5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol

• ChemBase ID: 12066
• Molecular Formular: C13H11F17O
• Molecular Mass: 506.1986944
• Monoisotopic Mass: 506.05384471
• SMILES: C(C(C(C(C(C(C(C(CCC(O)(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: CC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)C
• InChI: InChI=1S/C13H11F17O/c1-5(2,31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,3-4H2,1-2H3
• InChIKey: VDLOMMAXELCHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
• IUPAC Traditional name: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
• Synonyms: 4-(Perfluorooctyl)-2-methyl-2-butanol; 4-(Perfluorooctyl)-2-methyl-2-butanol 98%

Database IDs

• CAS Number: 141183-94-0
• MDL Number: MFCD03788339
• PubChem SID: 160975373
• PubChem CID: 2782401

CALCULATED PROPERTIES

• Acid pKa: 15.385577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.3867908
• LogD (pH = 7.4): 6.3867908
• Log P: 6.3867908
• Molar Refractivity: 65.0648 cm^3
• Polarizability: 24.796474 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-51°C

Safety Information

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

Product Information

• Purity: 98%