methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate

• ChemBase ID: 6663
• Molecular Formular: C16H3F29O6
• Molecular Mass: 842.1451128
• Monoisotopic Mass: 841.9466562
• SMILES: O=C(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3
• InChIKey: XCSZRHBSQLYKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate
• IUPAC Traditional name: methyl 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecanoate
• Synonyms: HFPO pentamer, methyl ester; Methyl perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoate 97%; Perfluoro-2,5,8,11-tetramethyl-3,6,9,12-tetra-oxapentadecanoic acid, methyl ester

Database IDs

• CAS Number: 133609-46-8
• MDL Number: MFCD00054670
• PubChem SID: 160969970
• PubChem CID: 2775487

CALCULATED PROPERTIES

• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 11.302213
• LogD (pH = 7.4): 11.302213
• Log P: 11.302213
• Molar Refractivity: 90.3522 cm^3
• Polarizability: 35.184566 Å^3

PROPERTIES

Physical Property

• Boiling Point: 70-80°C/0.1mm
• Density: 1.74

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%