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2-(Perfluorobutyl)Ethanol
CAS: 2043-47-2 | C6H5F9O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2043-47-2
Molecular Formula:
C6H5F9O
Molecular Mass:
264.09 g/mol
Names and Synonyms:
2-(Perfluorobutyl)Ethanol
1-Hexanol, 3,3,4,4,5,5,6,6,6-nonafluoro-
3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexanol
2-(Perfluorobutyl)ethyl alcohol
1,1,2,2-Tetrahydroperfluorohexyl alcohol
2-(Perfluorobutyl)ethanol
1H,1H,2H,2H-Perfluorohexanol
1H,1H,2H,2H-Perfluorohexan-1-ol
1H,1H,2H,2H-Nonafluorohexanol
A 1420
3,3,4,4,5,5,6,6,6-Nonafluorohexanol
1H,1H,2H,2H-Nonafluoro-1-hexanol
1H,1H,2H,2H-Nonafluoro-n-hexanol
1,1,2,2-Tetrahydroperfluorohexan-1-ol
4:2 FTOH
TEOH 4
Perfluorobutylethanol
6,6,6,5,5,4,4,3,3-Nonafluorohexan-1-ol
Identifiers:
SMILES:
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2
Key Properties
Boiling Point
65 °C @ Press: 20 Torr
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 | 264.09 g/mol | CAS Common Chemistry |
| 264.087 g/mol | RDKit | |
| 264.01966876000006 g/mol | RDKit | |
| Boiling Point | 65 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JCMNMOBHVPONLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Perfluorobutyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.8370000000000006 | RDKit |
| Molar Refractivity | 32.5988 | RDKit |
