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Molecule
2,2,3,3,4,4-Hexafluoro-1,5-Pentanediol
CAS: 376-90-9 · C5H6F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376-90-9
- Molecular Formula
- C5H6F6O2
- Molecular Mass
- 212.09 g/mol
Identifiers
CAS Registry Number
376-90-9
SMILES
OCC(F)(F)C(F)(F)C(F)(F)CO
InChI Key
IELVMUPSWDZWSD-UHFFFAOYSA-N
InChI
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
Names and Synonyms
- 2,2,3,3,4,4-Hexafluoro-1,5-Pentanediol Systematic Name
- 1,5-Pentanediol, 2,2,3,3,4,4-hexafluoro- Synonym
- 2,2,3,3,4,4-Hexafluoro-1,5-pentanediol Synonym
- Hexafluoroamylene glycol Synonym
- 2,2,3,3,4,4-Hexafluoropentanediol Synonym
- NSC 29196 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.09 g/mol | CAS Common Chemistry |
| 212.08899999999997 g/mol | RDKit | |
| 212.089 g/mol | RDKit | |
| Canonical SMILES | FC(F)(CO)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IELVMUPSWDZWSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77.5 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4-Hexafluoro-1,5-pentanediol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.8769 | RDKit |
| Molar Refractivity | 29.012599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 212.027198752 g/mol | RDKit |
| Boiling Point | 111.5 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 212.09 g/mol. Edit any field — others recompute live.
