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

• ChemBase ID: 12089
• Molecular Formular: C8HF17O2
• Molecular Mass: 452.0651944
• Monoisotopic Mass: 451.97050901
• SMILES: O(C(C(F)(F)F)F)C(C(OC(C(C(F)(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)(F)F)(F)F)F)(F)F
• InChI: InChI=1S/C8HF17O2/c9-1(2(10,11)12)26-8(24,25)4(15,6(19,20)21)27-7(22,23)3(13,14)5(16,17)18/h1H
• InChIKey: PYSYKOPZHYNYSZ-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-(1,2,2,2-tetrafluoroethoxy)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-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]oxy}propane
• Synonyms: 2H-Perfluoro-5-methyl-3,6-dioxanonane; 2H-Perfluoro-5-methyl-3,6-dioxanonane 97%; Fluoroether E2; 2H-Heptadecafluoro-5-methyl-3,6-dioxanonane; 2H-Perfluoro-5-methyl-3,6-dioxanonane; 2H-全氟(5-甲基-3,6-二氧杂壬烷)

Database IDs

• CAS Number: 3330-14-1
• MDL Number: MFCD00054714
• PubChem SID: 160975396
• PubChem CID: 102982

CALCULATED PROPERTIES

• Acid pKa: 18.865005
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3663034
• LogD (pH = 7.4): 6.3663034
• Log P: 6.3663034
• Molar Refractivity: 45.6101 cm^3
• Polarizability: 17.748287 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -122°C; -122°C
• Boiling Point: 103-105°C; 103-105°C
• Flash Point: None
• Density: 1.659
• Refractive Index: 1.257; 1.2598; 1.3005

Safety Information

• Storage Warning: IRRITANT; Irritant
• Safety Statements: 23
• TSCA Listed: false; 是

Product Information

• Purity: 97%