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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 Mass:
111.19 g/mol
Names and Synonyms:
Heptanenitrile
Heptanenitrile
Enanthonitrile
Heptanonitrile
Hexyl cyanide
1-Cyanohexane
n-Heptanenitrile
NSC 2172
Identifiers:
SMILES:
CCCCCCC#N
InChI:
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
Key Properties
Boiling Point
183 °C
CAS Common Chemistry
Melting Point
-64 °C
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 | 111.19 g/mol | CAS Common Chemistry |
| 111.188 g/mol | RDKit | |
| 111.10479941599999 g/mol | RDKit | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDAXRHHPNYTELL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -64 °C | CAS Common Chemistry |
| Name | Heptanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.4803800000000003 | RDKit |
| Molar Refractivity | 34.37199999999999 | RDKit |
