1,1,1,2,2,3,3-heptafluoro-3-[(1,1,1,2,3,3-hexafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propan-2-yl)oxy]propane

• ChemBase ID: 8995
• Molecular Formular: C11HF23O3
• Molecular Mass: 618.0871136
• Monoisotopic Mass: 617.95584295
• SMILES: O(C(C(F)(F)F)F)C(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
• Canonical SMILES: FC(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
• InChI: InChI=1S/C11HF23O3/c12-1(2(13,14)15)35-10(31,32)4(18,7(23,24)25)37-11(33,34)5(19,8(26,27)28)36-9(29,30)3(16,17)6(20,21)22/h1H
• InChIKey: QRLOKTBZZPZAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-3-[(1,1,1,2,3,3-hexafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propan-2-yl)oxy]propane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-3-[(1,1,1,2,3,3-hexafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propan-2-yl)oxy]propane
• Synonyms: 2H-Perfluoro(5,8-dimethyl-3,6,9-trioxadodecane) 97%; 2H-Perfluoro-5,8-dimethyl-3,6,9-trioxadodecane

Database IDs

• CAS Number: 3330-16-3
• MDL Number: MFCD00054715
• PubChem SID: 160972302
• PubChem CID: 102983

CALCULATED PROPERTIES

• Acid pKa: 18.865005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.752976
• LogD (pH = 7.4): 8.752976
• Log P: 8.752976
• Molar Refractivity: 62.4254 cm^3
• Polarizability: 24.331192 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -106.7°C
• Boiling Point: 151-154°C
• Density: 1.72; 1.723
• Refractive Index: 1.2654; 1.2678

Safety Information

• Storage Warning: Irritant
• TSCA Listed: true

Product Information

• Purity: 97%