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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
Names and Synonyms:
Methyl Nonafluorobutyl Ether
Butane, 1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxy-
1,1,1,2,2,3,3,4,4-Nonafluoro-4-methoxybutane
Perfluorobutyl methyl ether
1-Methoxynonafluorobutane
HFC 7100
Methyl nonafluorobutyl ether
Methyl perfluorobutyl ether
n 7100
HFE 449
Nonafluorobutyl methyl ether
CF 61
Cosmetic Fluid CF 61
Methoxyperfluorobutane
(Perfluorobutoxy)methane
Methyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl ether
Novec TM 7100
HFE 449mccc
GransilSiW 7100
1-Methoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
Identifiers:
SMILES:
COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C5H3F9O/c1-15-5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
Key Properties
Boiling Point
64.5 °C
CAS Common Chemistry
Density
1.50 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.06 g/mol | CAS Common Chemistry |
| 250.05999999999995 g/mol | RDKit | |
| 250.004018696 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 |
| Molar Refractivity | 27.905 | RDKit |
