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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 Mass:
132.22 g/mol
Names and Synonyms:
1-Fluorooctane
Octane, 1-fluoro-
1-Fluorooctane
Octyl fluoride
n-Octyl fluoride
1-Octyl fluoride
NSC 62037
Identifiers:
SMILES:
CCCCCCCCF
InChI:
InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
Key Properties
Boiling Point
142.4 °C
CAS Common Chemistry
Density
0.80 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 | 132.22 g/mol | CAS Common Chemistry |
| 132.222 g/mol | RDKit | |
| 132.131428764 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.798 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 142.4 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17F/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHIVLKMGKIZOHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluorooctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3164000000000025 | RDKit |
| Molar Refractivity | 39.351 | RDKit |
