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Octanenitrile
CAS: 124-12-9 | C8H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-12-9
Molecular Formula:
C8H15N
Molecular Weight:
125.215 g/mol
Names and Synonyms:
Octanenitrile
NSC 5513
Heptylcyanide
n-Heptyl cyanide
1-Cyanoheptane
n-Octanonitrile
Octanonitrile
Caprylonitrile
Arneel 8
Octanenitrile
Identifiers:
SMILES:
CCCCCCCC#N
InChI:
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.22 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 205.2 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCCCCC None | Legacy Database |
| cas-density | 0.82862 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YSIMAPNUZAVQER-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45.6 °C None | Legacy Database |
| cas-name | Octanenitrile None | Legacy Database |
| LogP | 2.8704800000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.215 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.989000000000004 | RDKit |
