2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol

• ChemBase ID: 98807
• Molecular Formular: C18H3F35O
• Molecular Mass: 900.159932
• Monoisotopic Mass: 899.96250242
• SMILES: OCC(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18H3F35O/c19-2(20,1-54)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h54H,1H2
• InChIKey: FRVXTIVSYJQTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol
• Synonyms: 1H,1H-Perfluorooctadecan-1-ol 95%

Database IDs

• CAS Number: 242142-82-1
• MDL Number: MFCD00236627
• PubChem SID: 162085172
• PubChem CID: 2776267

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 11.646803
• LogD (pH = 7.4): 11.6468
• Log P: 11.646803
• Molar Refractivity: 88.3994 cm^3
• Polarizability: 35.671455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-156°C
• Boiling Point: 220°C/60mm

Safety Information

• Storage Warning: Irritant