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Molecule
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
Identifiers
CAS Registry Number
918-21-8
SMILES
OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
InChI Key
GKDCWKGUOZVDFX-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1,1,4,4,4-Hexafluoro-2,3-Bis(Trifluoromethyl)-2,3-Butanediol Synonym
- 2,3-Butanediol, 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)- Synonym
- 1,1,1,4,4,4-Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol Synonym
- Perfluoropinacol Synonym
- Perfluoropinacone Synonym
- Dodecafluoropinacol Synonym
- 1,1,2,2-Tetra(trifluoromethyl)ethane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.06 g/mol | CAS Common Chemistry |
| 334.056 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 |
| 2.6978 | RDKit | |
| Molar Refractivity | 34.119600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 333.986317944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 334.06 g/mol. Edit any field — others recompute live.
