1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane

• ChemBase ID: 98399
• Molecular Formular: C5H3F9O
• Molecular Mass: 250.0623488
• Monoisotopic Mass: 250.0040187
• SMILES: O(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
• InChIKey: OKIYQFLILPKULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane
• Synonyms: 1H,1H,1H-Nonafluoro-2-oxahexane; Methyl nonafluorobutyl ether

Database IDs

• CAS Number: 163702-07-6
• MDL Number: MFCD00674093
• PubChem SID: 162084836
• PubChem CID: 164514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3290699
• LogD (pH = 7.4): 3.3290699
• Log P: 3.3290699
• Molar Refractivity: 28.3637 cm^3
• Polarizability: 10.804049 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -135°C
• Boiling Point: 60°C
• Flash Point: none°C
• Density: 1.5

Safety Information

• Storage Warning: Irritant