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Ethyl Nonafluoroisobutyl Ether
CAS: 163702-06-5 | C6H5F9O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163702-06-5
Molecular Formula:
C6H5F9O
Molecular Weight:
264.087 g/mol
Names and Synonyms:
Ethyl Nonafluoroisobutyl Ether
i 7200
2-(Ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoropropane
Perfluoroisobutyl ethyl ether.
Ethyl perfluoroisobutyl ether
Propane, 2-(ethoxydifluoromethyl)-1,1,1,2,3,3,3-heptafluoro-
Ethyl nonafluoroisobutyl ether
Identifiers:
SMILES:
CCOC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 264.09 g/mol | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)OCC | Legacy Database | |
| cas-inchi | InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SQEGLLMNIBLLNQ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Ethyl nonafluoroisobutyl ether | Legacy Database | |
| LogP | 3.4486000000000008 | RDKit | |
| Molecular | Molecular Weight | 264.087 g/mol | RDKit |
| Exact | Exact Molecular Weight | 264.01966876000006 g/mol | RDKit |
| Heavy | Heavy Atom Count | 16 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 32.522 | RDKit |
