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Methyl Perfluoroisobutyl Ether
CAS: 163702-08-7 | C5H3F9O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163702-08-7
Molecular Formula:
C5H3F9O
Molecular Weight:
250.05999999999995 g/mol
Names and Synonyms:
Methyl Perfluoroisobutyl Ether
Perfluoroisobutyl methyl ether
Methyl perfluoroisobutyl ether
2-(Difluoromethoxymethyl)-1,1,1,2,3,3,3-heptafluoropropane
Propane, 2-(difluoromethoxymethyl)-1,1,1,2,3,3,3-heptafluoro-
Methyl nonafluoroisobutyl ether
1,1,2,3,3,3-Hexafluoro-1-methoxy-2-(trifluoromethyl)propane
i 7100
Identifiers:
SMILES:
COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 250.05999999999995 g/mol | RDKit |
| Exact | Exact Molecular Weight | 250.004018696 g/mol | RDKit |
| Heavy | Heavy Atom Count | 15 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Physical Properties | LogP | 3.0585000000000004 | RDKit |
| molecular_mass | 250.06 g/mol | Legacy Database | |
| cas-canonical-smile | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)OC | Legacy Database | |
| cas-inchi | InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DJXNLVJQMJNEMN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Methyl perfluoroisobutyl ether | Legacy Database | |
| Molar | Molar Refractivity | 27.905 | RDKit |
