methyl 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoate

• ChemBase ID: 6665
• Molecular Formular: C13H3F23O5
• Molecular Mass: 676.1231936
• Monoisotopic Mass: 675.96132226
• SMILES: O=C(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)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)(F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C13H3F23O5/c1-38-2(37)3(14,7(19,20)21)39-12(33,34)5(17,9(25,26)27)41-13(35,36)6(18,10(28,29)30)40-11(31,32)4(15,16)8(22,23)24/h1H3
• InChIKey: POFXNOHVAKKASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoate
• Synonyms: HFPO tetramer, methyl ester; Methyl perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoate 97%; Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid, methyl ester

Database IDs

• CAS Number: 39187-47-8
• MDL Number: MFCD00054724
• PubChem SID: 160969972
• PubChem CID: 142346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.91554
• LogD (pH = 7.4): 8.91554
• Log P: 8.91554
• Molar Refractivity: 73.5369 cm^3
• Polarizability: 28.606129 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 193-196°C
• Flash Point: none°C
• Density: 1.6; 1.600

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%