Back to Search
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 Mass:
125.22 g/mol
Names and Synonyms:
Octanenitrile
Octanenitrile
Arneel 8
Caprylonitrile
Octanonitrile
n-Octanonitrile
1-Cyanoheptane
n-Heptyl cyanide
Heptylcyanide
NSC 5513
Identifiers:
SMILES:
CCCCCCCC#N
InChI:
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
Key Properties
Boiling Point
205.2 °C
CAS Common Chemistry
Melting Point
-45.6 °C
CAS Common Chemistry
Density
0.83 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 | 125.22 g/mol | CAS Common Chemistry |
| 125.215 g/mol | RDKit | |
| 125.12044947999999 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.82862 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 205.2 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSIMAPNUZAVQER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45.6 °C | CAS Common Chemistry |
| Name | Octanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.8704800000000015 | RDKit |
| Molar Refractivity | 38.989000000000004 | RDKit |
