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Molecule
Methyl Perfluoroisobutyl Ether
CAS: 163702-08-7 · C5H3F9O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163702-08-7
- Molecular Formula
- C5H3F9O
- Molecular Mass
- 250.06 g/mol
Identifiers
CAS Registry Number
163702-08-7
SMILES
COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI Key
DJXNLVJQMJNEMN-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3
Names and Synonyms
- Methyl Perfluoroisobutyl Ether Common Name
- Propane, 2-(difluoromethoxymethyl)-1,1,1,2,3,3,3-heptafluoro- Synonym
- 2-(Difluoromethoxymethyl)-1,1,1,2,3,3,3-heptafluoropropane Synonym
- Methyl perfluoroisobutyl ether Synonym
- Perfluoroisobutyl methyl ether Synonym
- Methyl nonafluoroisobutyl ether Synonym
- i 7100 Synonym
- 1,1,2,3,3,3-Hexafluoro-1-methoxy-2-(trifluoromethyl)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.06 g/mol | CAS Common Chemistry |
| 250.05999999999995 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(C(F)(F)F)C(F)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJXNLVJQMJNEMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl perfluoroisobutyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0585000000000004 | RDKit |
| 3.0585 | RDKit | |
| Molar Refractivity | 27.905 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 250.004018696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 250.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F9O.
