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Heptanenitrile
CAS: 629-08-3 | C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-08-3
Molecular Formula:
C7H13N
Molecular Weight:
111.188 g/mol
Names and Synonyms:
Heptanenitrile
NSC 2172
n-Heptanenitrile
1-Cyanohexane
Hexyl cyanide
Heptanonitrile
Enanthonitrile
Heptanenitrile
Identifiers:
SMILES:
CCCCCCC#N
InChI:
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
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 |
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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 | 111.19 g/mol | Legacy Database |
| cas-boiling-point | 183 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SDAXRHHPNYTELL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -64 °C None | Legacy Database |
| cas-name | Heptanenitrile None | Legacy Database |
| LogP | 2.4803800000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 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 | 34.37199999999999 | RDKit |
