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Molecule
2-Butenenitrile
CAS: 4786-20-3 · C4H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4786-20-3
- Molecular Formula
- C4H5N
- Molecular Mass
- 67.09 g/mol
Identifiers
CAS Registry Number
4786-20-3
SMILES
CC=CC#N
InChI Key
NKKMVIVFRUYPLQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
Names and Synonyms
- 2-Butenenitrile Synonym
- 2-Butenenitrile Synonym
- Crotononitrile Synonym
- 1-Cyanopropene Synonym
- 1-Propenyl cyanide Synonym
- Crotonic nitrile Synonym
- β-Methylacrylonitrile Synonym
- NSC 165574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 67.09 g/mol | CAS Common Chemistry |
| 67.09100000000001 g/mol | RDKit | |
| 67.091 g/mol | RDKit | |
| Boiling Point | 120.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKKMVIVFRUYPLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.08608 | RDKit |
| 1.0861 | RDKit | |
| Molar Refractivity | 20.426999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 67.04219916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 67.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N.
