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Methacrylonitrile
CAS: 126-98-7 | C4H5N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
126-98-7
Molecular Formula:
C4H5N
Molecular Weight:
67.091 g/mol
Names and Synonyms:
Methacrylonitrile
Common Name
NSC 24145
Synonym
Isobutenenitrile
Synonym
1-Methylethenyl cyanide
Synonym
Methacrylnitrile
Synonym
2-Methylacrylonitrile
Synonym
Methylacrylonitrile
Synonym
α-Methacrylonitrile
Synonym
2-Cyanopropene
Synonym
2-Cyano-1-propene
Synonym
2-Methylpropenenitrile
Synonym
α-Methylacrylonitrile
Synonym
Isopropenylnitrile
Synonym
Isopropene cyanide
Synonym
2-Methyl-2-propenenitrile
Synonym
Methacrylonitrile
Synonym
2-Propenenitrile, 2-methyl-
Synonym
Identifiers:
SMILES:
C=C(C)C#N
InChI:
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi-key | InChIKey=GYCMBHHDWRMZGG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -35.8 °C None | Legacy Database |
| cas-name | Methacrylonitrile None | Legacy Database |
| wikipedia-name | Methacrylonitrile None | Legacy Database |
| LogP | 1.08608 | RDKit |
| cas-inchi | InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3 None | Legacy Database |
| molecular_mass | 67.09 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methacrylonitrile None | Legacy Database |
| cas-boiling-point | 90.3 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(=C)C None | Legacy Database |
| cas-density | 0.8001 g/cm3 @ Temp: 20 °C None | Legacy Database |
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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.426999999999992 | RDKit |