methyl 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-hentriacontafluorohexadecanoate

• ChemBase ID: 9475
• Molecular Formular: C17H3F31O2
• Molecular Mass: 828.1550192
• Monoisotopic Mass: 827.96380416
• SMILES: C(C(C(C(C(C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)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
• InChI: InChI=1S/C17H3F31O2/c1-50-2(49)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)48/h1H3
• InChIKey: HFKIAPZSCAKSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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-hentriacontafluorohexadecanoate
• IUPAC Traditional name: methyl 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-hentriacontafluorohexadecanoate
• Synonyms: Methyl perfluorohexadecanoate; Methyl perfluorohexadecanoate 95%

Database IDs

• CAS Number: 165457-57-8
• MDL Number: MFCD00236617
• PubChem SID: 160972782
• PubChem CID: 2759976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.863875
• LogD (pH = 7.4): 10.863875
• Log P: 10.863875
• Molar Refractivity: 83.775 cm^3
• Polarizability: 33.770233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 95%