1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

• ChemBase ID: 6463
• Molecular Formular: C6H5F9O
• Molecular Mass: 264.0889288
• Monoisotopic Mass: 264.01966876
• SMILES: C(C(C(C(OCC)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: CCOC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
• InChIKey: DFUYAWQUODQGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
• IUPAC Traditional name: 1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
• Synonyms: 1-(Ethoxy)nonafluorobutane; Ethoxynonafluorobutane; Ethyl nonafluorobutyl ether; 乙基九氟丁基醚

Database IDs

• CAS Number: 163702-05-4
• MDL Number: MFCD01862062
• PubChem SID: 160969770
• PubChem CID: 206000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6858778
• LogD (pH = 7.4): 3.6858778
• Log P: 3.6858778
• Molar Refractivity: 33.1123 cm^3
• Polarizability: 12.399905 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -117°C; -138 °C(lit.); -138°C
• Boiling Point: 73°C; 76 °C(lit.); 78°C
• Flash Point: 39 °F; 4 °C
• Auto Ignition Point: 707 °F
• Density: 1.428 g/mL at 25 °C(lit.); 1.43
• Refractive Index: n20/D 1.282(lit.)
• Absorption Wavelength: λ: 220 nm Amax: 1.0; λ: 225 nm Amax: 0.35; λ: 250 nm Amax: 0.05; λ: 300-400 nm Amax: 0.01

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-42
• Safety Statements: 16-23-45
• TSCA Listed: true
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 99.0%
• Evaporation Residue: <0.0003%
• Impurities: <100 ppm water
• Empirical Formula (Hill Notation): C6H5F9O

DETAILS

Apollo Scientific Ltd - PC3797

Non-ozone depleting solvent, available in bulk

Sigma Aldrich - 592781

Packaging
1 L in glass bottle
100 mL in glass bottle