1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane

• ChemBase ID: 150606
• Molecular Formular: C10H6F18O2
• Molecular Mass: 500.1246976
• Monoisotopic Mass: 500.00803739
• SMILES: COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F.COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(C(C(F)(F)F)(C(F)(F)F)F)(F)F.COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/2C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12;1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h2*1H3
• InChIKey: SXYHZEQKWNODPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane; 1,1,1,2,3,3-hexafluoro-3-methoxy-2-(trifluoromethyl)propane
• Synonyms: HFE-7100; Methoxynonafluorobutane; Methoxyperfluorobutane; Nonafluorobutyl methyl ether; Nonafluoromethoxybutane; Methoxyperfluorobutane; 九氟甲氧基丁烷; 甲基九氟丁醚; 甲氧基九氟丁烷; 甲氧基全氟丁烷; 甲基九氟丁醚

Database IDs

• Beilstein Number: 8768491
• PubChem SID: 24870162; 162244767
• PubChem CID: 16213080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0674062
• LogD (pH = 7.4): 3.0674062
• Log P: 3.0674062
• Molar Refractivity: 28.6378 cm^3
• Polarizability: 10.806019 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -135 °C(lit.)
• Boiling Point: 60 °C(lit.)
• Density: 1.52 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: CH3OCF2R, R = -CF2CF2CF3 or -CF(CF3)2

DETAILS

Sigma Aldrich - 464309

Packaging
100, 500 mL in glass bottle