Back to Search
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
Names and Synonyms:
2,2,3,3,4,4-Hexafluoro-1,5-Pentanediol
1,5-Pentanediol, 2,2,3,3,4,4-hexafluoro-
2,2,3,3,4,4-Hexafluoro-1,5-pentanediol
Hexafluoroamylene glycol
2,2,3,3,4,4-Hexafluoropentanediol
NSC 29196
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)C(F)(F)CO
InChI:
InChI=1S/C5H6F6O2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h12-13H,1-2H2
Key Properties
Boiling Point
111.5 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
77.5 °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 | 212.09 g/mol | CAS Common Chemistry |
| 212.08899999999997 g/mol | RDKit | |
| 212.027198752 g/mol | RDKit | |
| Boiling Point | 111.5 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 | RDKit |
