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1,1,1,4,4,4-Hexafluoro-2,3-Bis(Trifluoromethyl)-2,3-Butanediol
CAS: 918-21-8 | C6H2F12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
918-21-8
Molecular Formula:
C6H2F12O2
Molecular Mass:
334.06 g/mol
Names and Synonyms:
1,1,1,4,4,4-Hexafluoro-2,3-Bis(Trifluoromethyl)-2,3-Butanediol
2,3-Butanediol, 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)-
1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol
Perfluoropinacol
Perfluoropinacone
Dodecafluoropinacol
1,1,2,2-Tetra(trifluoromethyl)ethane-1,2-diol
Identifiers:
SMILES:
OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
Key Properties
Boiling Point
129 °C
CAS Common Chemistry
Melting Point
26 °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 | 334.06 g/mol | CAS Common Chemistry |
| 334.056 g/mol | RDKit | |
| 333.986317944 g/mol | RDKit | |
| Boiling Point | 129 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=GKDCWKGUOZVDFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.6977999999999995 | RDKit |
| Molar Refractivity | 34.119600000000005 | RDKit |
