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Molecule
2-Methylglutaronitrile
CAS: 4553-62-2 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4553-62-2
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
4553-62-2
SMILES
CC(C#N)CCC#N
InChI Key
FPPLREPCQJZDAQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3
Names and Synonyms
- 2-Methylglutaronitrile Systematic Name
- Pentanedinitrile, 2-methyl- Synonym
- Glutaronitrile, 2-methyl- Synonym
- 2-Methylpentanedinitrile Synonym
- α-Methylglutarodinitrile Synonym
- 2,4-Dicyanobutane Synonym
- 1,3-Dicyanobutane Synonym
- 2-Methylglutaronitrile Synonym
- α-Methylglutaronitrile Synonym
- Diacrylonitrile Synonym
- Dytek MGN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9548 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylglutaronitrile | CAS Common Chemistry |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCC(C#N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPPLREPCQJZDAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | 2-Methylpentanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.44986 | RDKit |
| 1.4499 | RDKit | |
| Molar Refractivity | 29.623999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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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MW = 108.14 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
