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Allyl Cyanide
CAS: 109-75-1 | C4H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-75-1
Molecular Formula:
C4H5N
Molecular Mass:
67.09 g/mol
Names and Synonyms:
Allyl Cyanide
3-Butenenitrile
Allyl cyanide
β-Butenonitrile
Vinylacetonitrile
1-Butene-3-nitrile
3-Butenylnitrile
3-Butenonitrile
3-Cyanopropene
1-Propene-3-nitrile
3-Cyano-1-propene
2-Propenyl cyanide
NSC 2583
Identifiers:
SMILES:
C=CCC#N
InChI:
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
Key Properties
Boiling Point
119 °C
CAS Common Chemistry
Melting Point
-87 °C
CAS Common Chemistry
Density
0.83 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 | 67.09 g/mol | CAS Common Chemistry |
| 67.091 g/mol | RDKit | |
| 67.04219916 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.83409 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_cyanide | CAS Common Chemistry |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SJNALLRHIVGIBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -87 °C | CAS Common Chemistry |
| Name | 3-Butenenitrile | CAS Common Chemistry |
| Allyl cyanide | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | 1.08608 | RDKit |
| Molar Refractivity | 20.426999999999992 | RDKit |
