Back to Search
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-Nonanol
CAS: 80806-68-4 | C9H7F13O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80806-68-4
Molecular Formula:
C9H7F13O
Molecular Mass:
378.13 g/mol
Names and Synonyms:
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-Nonanol
1-Nonanol, 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-nonanol
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-1-ol
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-1-ol
3-(Perfluorohexyl)propanol
Identifiers:
SMILES:
OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
Key Properties
Boiling Point
84-86 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
-6--3 °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 | 378.13 g/mol | CAS Common Chemistry |
| 378.128 g/mol | RDKit | |
| 378.02893170400006 g/mol | RDKit | |
| Boiling Point | 84-86 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HMGDEQANNRNNKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6--3 °C | CAS Common Chemistry |
| Name | 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-nonanol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.497700000000001 | RDKit |
| Molar Refractivity | 47.109800000000014 | RDKit |
