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2,4-Dimethylimidazole
CAS: 930-62-1 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
930-62-1
Molecular Formula:
C5H8N2
Molecular Weight:
96.133 g/mol
Names and Synonyms:
2,4-Dimethylimidazole
1H-Imidazole, 2,5-dimethyl-
Imidazole, 2,4-dimethyl-
1H-Imidazole, 2,4-dimethyl-
Imidazole, 2,4(or 2,5)-dimethyl-
2,5-Dimethyl-1H-imidazole
2,4-Dimethylimidazole
2,5-Dimethylimidazole
2,4-Dimethyl-1H-imidazole
NSC 13192
2-Methyl-4-methylimidazole
Identifiers:
SMILES:
Cc1cnc(C)[nH]1
InChI:
InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.13 g/mol | Legacy Database |
| cas-boiling-point | >145 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=C(NC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=LLPKQRMDOFYSGZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 137-142 °C None | Legacy Database |
| cas-name | 2,4-Dimethylimidazole None | Legacy Database |
| LogP | 1.0265399999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.061699999999995 | RDKit |
