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Nonanenitrile
CAS: 2243-27-8 | C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2243-27-8
Molecular Formula:
C9H17N
Molecular Mass:
139.24 g/mol
Names and Synonyms:
Nonanenitrile
Nonanenitrile
Pelargonitrile
n-Nonanonitrile
1-Cyanooctane
Nonanonitrile
n-Nonanenitrile
n-Octyl cyanide
Octyl cyanide
1-Octyl cyanide
Pelargononitrile
Nonanitrile
NSC 5560
Identifiers:
SMILES:
CCCCCCCCC#N
InChI:
InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
Key Properties
Boiling Point
224.4 °C
CAS Common Chemistry
Melting Point
-34.2 °C
CAS Common Chemistry
Density
0.94 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 | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| 139.136099544 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9375 g/cm3 @ Temp: 8 °C | CAS Common Chemistry | |
| Boiling Point | 224.4 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLZZPPHAMDJOSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.2 °C | CAS Common Chemistry |
| Name | Nonanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.260580000000002 | RDKit |
| Molar Refractivity | 43.606000000000016 | RDKit |
