3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decan-1-ol

• ChemBase ID: 98783
• Molecular Formular: C11H5F19O
• Molecular Mass: 514.1264608
• Monoisotopic Mass: 514.00370096
• SMILES: FC(C(F)(C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OCCC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H5F19O/c12-3(13,1-2-31)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h31H,1-2H2
• InChIKey: RRPJMPARBFYNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decan-1-ol
• Synonyms: 2-(Perfluoro-7-methyloctyl)ethanol; 1H,1H,2H,2H-Perfluoro-9-methyldecan-1-ol 98%

Database IDs

• CAS Number: 31200-98-3
• MDL Number: MFCD00198022
• PubChem SID: 162085148
• PubChem CID: 2776203

CALCULATED PROPERTIES

• Acid pKa: 15.763865
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.0503
• LogD (pH = 7.4): 6.0503
• Log P: 6.0503
• Molar Refractivity: 55.7813 cm^3
• Polarizability: 21.898708 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100°C/7mm

Safety Information

• Storage Warning: Flammable