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Octadecanenitrile
CAS: 638-65-3 | C18H35N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-65-3
Molecular Formula:
C18H35N
Molecular Mass:
265.48 g/mol
Names and Synonyms:
Octadecanenitrile
Octadecanenitrile
Stearonitrile
Octadecanonitrile
Heptadecyl cyanide
Stearic nitrile
n-Octadecanonitrile
1-Cyanoheptadecane
NSC 5541
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC#N
InChI:
InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
Key Properties
Boiling Point
362 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
41 °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 | 265.48 g/mol | CAS Common Chemistry |
| 265.4849999999999 g/mol | RDKit | |
| 265.27695012 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8325 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 362 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHSBIGNQEIPSCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | Octadecanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 6.771480000000007 | RDKit |
| Molar Refractivity | 85.15900000000008 | RDKit |
