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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 Weight:
67.091 g/mol
Names and Synonyms:
Allyl Cyanide
Synonym
3-Butenenitrile
Synonym
Allyl cyanide
Synonym
β-Butenonitrile
Synonym
Vinylacetonitrile
Synonym
1-Butene-3-nitrile
Synonym
3-Butenylnitrile
Synonym
3-Butenonitrile
Synonym
3-Cyanopropene
Synonym
1-Propene-3-nitrile
Synonym
3-Cyano-1-propene
Synonym
2-Propenyl cyanide
Synonym
NSC 2583
Synonym
Identifiers:
SMILES:
C=CCC#N
InChI:
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 67.091 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 67.04219916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.08608 | RDKit |
| molecular_mass | 67.09 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_cyanide None | Legacy Database |
| cas-boiling-point | 119 °C None | Legacy Database |
| cas-canonical-smile | N#CCC=C None | Legacy Database |
| cas-density | 0.83409 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SJNALLRHIVGIBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -87 °C None | Legacy Database |
| cas-name | 3-Butenenitrile None | Legacy Database |
| wikipedia-name | Allyl cyanide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.426999999999992 | RDKit |