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1-Fluorooctane
CAS: 463-11-6 | C8H17F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
463-11-6
Molecular Formula:
C8H17F
Molecular Weight:
132.222 g/mol
Names and Synonyms:
1-Fluorooctane
NSC 62037
1-Octyl fluoride
n-Octyl fluoride
Octyl fluoride
1-Fluorooctane
Octane, 1-fluoro-
Identifiers:
SMILES:
CCCCCCCCF
InChI:
InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.222 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.131428764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.3164000000000025 | RDKit |
| molecular_mass | 132.22 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 142.4 °C None | Legacy Database |
| cas-canonical-smile | FCCCCCCCC None | Legacy Database |
| cas-density | 0.798 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DHIVLKMGKIZOHF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Fluorooctane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.351 | RDKit |
