2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol

• ChemBase ID: 8113
• Molecular Formular: C10H3F19O
• Molecular Mass: 500.0998808
• Monoisotopic Mass: 499.9880509
• SMILES: C(CO)(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C10H3F19O/c11-2(12,1-30)3(13,8(21,22)23)5(15,16)7(19,20)6(17,18)4(14,9(24,25)26)10(27,28)29/h30H,1H2
• InChIKey: ZVOWIXGGKDLFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol
• IUPAC Traditional name: 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)octan-1-ol
• Synonyms: 1H,1H-Perfluoro-3,7-dimethyl-1-octanol; 1H,1H-Perfluoro(3,7-dimethyloctan-1-ol)

Database IDs

• CAS Number: 232587-50-7
• MDL Number: MFCD01320739
• PubChem SID: 160971420
• PubChem CID: 2776097

CALCULATED PROPERTIES

• Acid pKa: 12.703864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.5183334
• LogD (pH = 7.4): 5.5183315
• Log P: 5.5183334
• Molar Refractivity: 51.6036 cm^3
• Polarizability: 20.335684 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 90°C/0.1mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Apollo Scientific Ltd - PC1218

Liquid at room temperature