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Molecule
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
Identifiers
CAS Registry Number
126-98-7
SMILES
C=C(C)C#N
InChI Key
GYCMBHHDWRMZGG-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3
Names and Synonyms
- Methacrylonitrile Common Name
- 2-Propenenitrile, 2-methyl- Synonym
- Methacrylonitrile Synonym
- 2-Methyl-2-propenenitrile Synonym
- Isopropene cyanide Synonym
- Isopropenylnitrile Synonym
- α-Methylacrylonitrile Synonym
- 2-Methylpropenenitrile Synonym
- 2-Cyano-1-propene Synonym
- 2-Cyanopropene Synonym
- α-Methacrylonitrile Synonym
- Methylacrylonitrile Synonym
- 2-Methylacrylonitrile Synonym
- Methacrylnitrile Synonym
- 1-Methylethenyl cyanide Synonym
- Isobutenenitrile Synonym
- NSC 24145 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 67.09 g/mol | CAS Common Chemistry |
| 67.091 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8001 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methacrylonitrile | 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 |
| 1.0861 | RDKit | |
| Molar Refractivity | 20.426999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 67.04219916 g/mol | RDKit |
| Boiling Point | 90.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 67.09 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N.
