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1,1,1-Trifluoro-2-(Trifluoromethyl)-4-Penten-2-Ol
CAS: 646-97-9 | C6H6F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-97-9
Molecular Formula:
C6H6F6O
Molecular Mass:
208.10 g/mol
Names and Synonyms:
1,1,1-Trifluoro-2-(Trifluoromethyl)-4-Penten-2-Ol
4-Penten-2-ol, 1,1,1-trifluoro-2-(trifluoromethyl)-
1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol
4,4-Bis(perfluoromethyl)-4-hydroxy-1-butene
1,1-Bis(trifluoromethyl)-3-buten-1-ol
NSC 309805
Identifiers:
SMILES:
C=CCC(O)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2
Key Properties
Boiling Point
42.8-43 °C @ Press: 68 Torr
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 208.10 g/mol | CAS Common Chemistry |
| 208.10099999999994 g/mol | RDKit | |
| 208.032284132 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3345 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 42.8-43 °C @ Press: 68 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)(CC=C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H6F6O/c1-2-3-4(13,5(7,8)9)6(10,11)12/h2,13H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHSCQANAKTXZTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-(trifluoromethyl)-4-penten-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.418200000000001 | RDKit |
| Molar Refractivity | 31.873799999999992 | RDKit |
