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Molecule
2,4-Dimethylimidazole
CAS: 930-62-1 · C5H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 930-62-1
- Molecular Formula
- C5H8N2
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
930-62-1
SMILES
Cc1cnc(C)[nH]1
InChI Key
LLPKQRMDOFYSGZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)
Names and Synonyms
- 2,4-Dimethylimidazole Synonym
- 1H-Imidazole, 2,5-dimethyl- Synonym
- Imidazole, 2,4-dimethyl- Synonym
- 1H-Imidazole, 2,4-dimethyl- Synonym
- Imidazole, 2,4(or 2,5)-dimethyl- Synonym
- 2,5-Dimethyl-1H-imidazole Synonym
- 2,4-Dimethylimidazole Synonym
- 2,5-Dimethylimidazole Synonym
- 2,4-Dimethyl-1H-imidazole Synonym
- NSC 13192 Synonym
- 2-Methyl-4-methylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.133 g/mol | RDKit | |
| Canonical SMILES | N=1C=C(NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=LLPKQRMDOFYSGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-142 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.0265399999999998 | RDKit |
| 1.0265 | RDKit | |
| Molar Refractivity | 28.061699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 96.06874825599999 g/mol | RDKit |
| Boiling Point | >145 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 96.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8N2.
