methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoate

• ChemBase ID: 9479
• Molecular Formular: C19H3F35O2
• Molecular Mass: 928.170032
• Monoisotopic Mass: 927.95741704
• 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(C(C(F)(F)F)(F)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(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/C19H3F35O2/c1-56-2(55)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)18(50,51)19(52,53)54/h1H3
• InChIKey: YUFOZPVITJRTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoate
• Synonyms: Methyl perfluorooctadecanoate; Methyl perfluorooctadecanoate 95%

Database IDs

• CAS Number: 16753-33-6
• MDL Number: MFCD00236618
• PubChem SID: 160972786
• PubChem CID: 2775479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.265161
• LogD (pH = 7.4): 12.265161
• Log P: 12.265161
• Molar Refractivity: 93.111 cm^3
• Polarizability: 37.603977 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-138°C

Safety Information

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

Product Information

• Purity: 95%