Back to Search
2-Methyl-1-(1-Methylethyl)-1H-Imidazole
CAS: 84606-45-1 | C7H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84606-45-1
Molecular Formula:
C7H12N2
Molecular Weight:
124.18699999999998 g/mol
Names and Synonyms:
2-Methyl-1-(1-Methylethyl)-1H-Imidazole
2-Methyl-1-(propan-2-yl)-1H-imidazole
1-Isopropyl-2-methylimidazole
2-Methyl-1-(1-methylethyl)-1H-imidazole
1H-Imidazole, 2-methyl-1-(1-methylethyl)-
Identifiers:
SMILES:
Cc1nccn1C(C)C
InChI:
InChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3
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 | 124.19 g/mol | Legacy Database |
| cas-boiling-point | 80 °C @ Press: 1.2 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1C)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GDRRCHJTUJBMQA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-1-(1-methylethyl)-1H-imidazole None | Legacy Database |
| LogP | 1.7724199999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.349000000000004 | RDKit |
