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4,4,5,5,5-Pentafluoro-1-Pentanol
CAS: 148043-73-6 | C5H7F5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148043-73-6
Molecular Formula:
C5H7F5O
Molecular Mass:
178.10 g/mol
Names and Synonyms:
4,4,5,5,5-Pentafluoro-1-Pentanol
1-Pentanol, 4,4,5,5,5-pentafluoro-
4,4,5,5,5-Pentafluoro-1-pentanol
4,4,5,5,5-Pentafluoropentanol
Identifiers:
SMILES:
OCCCC(F)(F)C(F)(F)F
InChI:
InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2
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 | 178.10 g/mol | CAS Common Chemistry |
| 178.1 g/mol | RDKit | |
| 178.041705944 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H7F5O/c6-4(7,2-1-3-11)5(8,9)10/h11H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QROUUECTKRZFHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4,5,5,5-Pentafluoro-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9565000000000001 | RDKit |
| Molar Refractivity | 27.321799999999996 | RDKit |
