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Molecule
1-Cyclohexene-1-Acetonitrile
CAS: 6975-71-9 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6975-71-9
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
6975-71-9
SMILES
N#CCC1=CCCCC1
InChI Key
OYEXEQFKIPJKJK-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2
Names and Synonyms
- 1-Cyclohexene-1-Acetonitrile Systematic Name
- 1-Cyclohexene-1-acetonitrile Synonym
- 1-Cyclohexen-1-ylacetonitrile Synonym
- 2-(1-Cyclohexenyl)acetonitrile Synonym
- 1-Cyclohexenylacetonitrile Synonym
- NSC 21642 Synonym
- 2-(Cyclohex-1-en-1-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999999 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94727 g/cm3 @ 21.1 °C | 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 |
| 2.4005 | RDKit | |
| Molar Refractivity | 36.781 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
| Boiling Point | 112 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 121.18 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
