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2,2,3,4,4,4-Hexafluoro-1-Butanol
CAS: 382-31-0 | C4H4F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
382-31-0
Molecular Formula:
C4H4F6O
Molecular Mass:
182.06 g/mol
Names and Synonyms:
2,2,3,4,4,4-Hexafluoro-1-Butanol
1-Butanol, 2,2,3,4,4,4-hexafluoro-
2,2,3,4,4,4-Hexafluoro-1-butanol
2,2,3,4,4,4-Hexafluorobutanol
2,2,3,4,4,4-Hexafluoro-1-butyl alcohol
H 0649
1H,1H,3H-Hexafluorobutanol
Identifiers:
SMILES:
OCC(F)(F)C(F)C(F)(F)F
InChI:
InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
Key Properties
Boiling Point
117 °C
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 | 182.06 g/mol | CAS Common Chemistry |
| 182.063 g/mol | RDKit | |
| 182.016634068 g/mol | RDKit | |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | FC(C(F)(F)F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVFXLZRISXUAIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,4,4,4-Hexafluoro-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.5144 | RDKit |
| Molar Refractivity | 22.9838 | RDKit |
