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

• ChemBase ID: 12080
• Molecular Formular: C16H3F31O
• Molecular Mass: 800.1449192
• Monoisotopic Mass: 799.96888954
• SMILES: C(C(CO)(F)F)(F)(F)C(C(F)(F)C(C(C(C(F)(F)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
• Canonical SMILES: OCC(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
• InChI: InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h48H,1H2
• InChIKey: KOOXQXFAIXTUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-1-ol
• Synonyms: 1H,1H-Perfluoro-1-hexadecanol; 1H,1H-Perfluorohexadecan-1-ol 95%

Database IDs

• CAS Number: 216144-94-4
• MDL Number: MFCD00236626
• PubChem SID: 160975387
• PubChem CID: 2782186

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 10.245517
• LogD (pH = 7.4): 10.245515
• Log P: 10.245517
• Molar Refractivity: 79.0634 cm^3
• Polarizability: 31.835926 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

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

Product Information

• Purity: 95%