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1-Cyclohexene-1-Acetonitrile
CAS: 6975-71-9 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6975-71-9
Molecular Formula:
C8H11N
Molecular Mass:
121.18 g/mol
Names and Synonyms:
1-Cyclohexene-1-Acetonitrile
1-Cyclohexene-1-acetonitrile
1-Cyclohexen-1-ylacetonitrile
2-(1-Cyclohexenyl)acetonitrile
1-Cyclohexenylacetonitrile
NSC 21642
2-(Cyclohex-1-en-1-yl)acetonitrile
Identifiers:
SMILES:
N#CCC1=CCCCC1
InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2
Key Properties
Boiling Point
112 °C @ Press: 27 Torr
CAS Common Chemistry
Melting Point
225-227 °C
CAS Common Chemistry
Density
0.95 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 | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999999 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94727 g/cm3 @ Temp: 21.1 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OYEXEQFKIPJKJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.400480000000001 | RDKit |
| Molar Refractivity | 36.781 | RDKit |
