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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 Mass:
67.09 g/mol
Names and Synonyms:
Methacrylonitrile
2-Propenenitrile, 2-methyl-
Methacrylonitrile
2-Methyl-2-propenenitrile
Isopropene cyanide
Isopropenylnitrile
α-Methylacrylonitrile
2-Methylpropenenitrile
2-Cyano-1-propene
2-Cyanopropene
α-Methacrylonitrile
Methylacrylonitrile
2-Methylacrylonitrile
Methacrylnitrile
1-Methylethenyl cyanide
Isobutenenitrile
NSC 24145
Identifiers:
SMILES:
C=C(C)C#N
InChI:
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3
Key Properties
Boiling Point
90.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-35.8 °C
CAS Common Chemistry
Density
0.80 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 | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8001 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methacrylonitrile | CAS Common Chemistry |
| Boiling Point | 90.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYCMBHHDWRMZGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35.8 °C | CAS Common Chemistry |
| Name | Methacrylonitrile | 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 |
