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2-Butenenitrile
CAS: 4786-20-3 | C4H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4786-20-3
Molecular Formula:
C4H5N
Molecular Mass:
67.09 g/mol
Names and Synonyms:
2-Butenenitrile
2-Butenenitrile
Crotononitrile
1-Cyanopropene
1-Propenyl cyanide
Crotonic nitrile
β-Methylacrylonitrile
NSC 165574
Identifiers:
SMILES:
CC=CC#N
InChI:
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
Key Properties
Boiling Point
120.5 °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 | 67.09 g/mol | CAS Common Chemistry |
| 67.09100000000001 g/mol | RDKit | |
| 67.04219916 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 |
| Molar Refractivity | 20.426999999999992 | RDKit |
