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Hexanenitrile
CAS: 628-73-9 | C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-73-9
Molecular Formula:
C6H11N
Molecular Mass:
97.16 g/mol
Names and Synonyms:
Hexanenitrile
NSC 1076
Hexanenitrile
Capronitrile
Pentyl cyanide
Hexanonitrile
Tricapronile
1-Cyanopentane
n-Hexanenitrile
n-Capronitrile
n-Pentyl cyanide
n-Amyl cyanide
Identifiers:
SMILES:
CCCCCC#N
InChI:
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
Key Properties
Boiling Point
163.6 °C
CAS Common Chemistry
Melting Point
-80.3 °C
CAS Common Chemistry
Density
0.82 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 | 97.16 g/mol | CAS Common Chemistry |
| 97.161 g/mol | RDKit | |
| 97.08914935199999 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82157 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 163.6 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AILKHAQXUAOOFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.3 °C | CAS Common Chemistry |
| Name | Hexanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.09028 | RDKit |
| Molar Refractivity | 29.754999999999985 | RDKit |
