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2,2,3,3,4,4,5,5-Octafluoro-1-Pentanol
CAS: 355-80-6 | C5H4F8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
355-80-6
Molecular Formula:
C5H4F8O
Molecular Mass:
232.07 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5-Octafluoro-1-Pentanol
1-Pentanol, 2,2,3,3,4,4,5,5-octafluoro-
2,2,3,3,4,4,5,5-Octafluoro-1-pentanol
1H,1H,5H-Octafluoro-1-pentanol
2,2,3,3,4,4,5,5-Octafluoropentanol
1,1,5-Trihydrooctafluoropentan-1-ol
1,1,5-Trihydrooctafluoropentyl alcohol
α,α,ω-Trihydroperfluoropentanol
1H,1H,5H-Octafluoro-n-pentanol
NSC 114
1,1,5-Trihydro-1-hydroxyperfluoropentane
1,1,5-Trihydroperfluoropentanol
1H,1H,5H-Perfluoropentanol
1H,1H,5H-Perfluoro-1-pentanol
1,1,5-Trihydroperfluoropentan-1-ol
1,1,2,2,3,3,4,4-Octafluoropentan-5-ol
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChI:
InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2
Key Properties
Boiling Point
140.5 °C
CAS Common Chemistry
Melting Point
-65 °C
CAS Common Chemistry
Density
1.67 g/cm³
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 | 232.07 g/mol | CAS Common Chemistry |
| 232.06999999999996 g/mol | RDKit | |
| 232.013440508 g/mol | RDKit | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.667 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 140.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H4F8O/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2,14H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JUGSKHLZINSXPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluoro-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1497 | RDKit |
| Molar Refractivity | 27.930799999999998 | RDKit |
