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Molecule
Methyl Nonafluorobutyl Ether
CAS: 163702-07-6 · C5H3F9O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 163702-07-6
- Molecular Formula
- C5H3F9O
- Molecular Mass
- 250.06 g/mol
Identifiers
CAS Registry Number
163702-07-6
SMILES
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
OKIYQFLILPKULA-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
Names and Synonyms
- Methyl Nonafluorobutyl Ether Common Name
- Butane, 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxy- Synonym
- 1,1,1,2,2,3,3,4,4-Nonafluoro-4-methoxybutane Synonym
- Perfluorobutyl methyl ether Synonym
- 1-Methoxynonafluorobutane Synonym
- HFC 7100 Synonym
- Methyl nonafluorobutyl ether Synonym
- Methyl perfluorobutyl ether Synonym
- n 7100 Synonym
- HFE 449 Synonym
- Nonafluorobutyl methyl ether Synonym
- CF 61 Synonym
- Cosmetic Fluid CF 61 Synonym
- Methoxyperfluorobutane Synonym
- (Perfluorobutoxy)methane Synonym
- Methyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl ether Synonym
- Novec TM 7100 Synonym
- HFE 449mccc Synonym
- GransilSiW 7100 Synonym
- 1-Methoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane 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 | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.50 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 64.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OKIYQFLILPKULA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl nonafluorobutyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 250.06 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3F9O.
