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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 Mass:
124.19 g/mol
Names and Synonyms:
2-Methyl-1-(1-Methylethyl)-1H-Imidazole
1H-Imidazole, 2-methyl-1-(1-methylethyl)-
2-Methyl-1-(1-methylethyl)-1H-imidazole
1-Isopropyl-2-methylimidazole
2-Methyl-1-(propan-2-yl)-1H-imidazole
Identifiers:
SMILES:
Cc1nccn1C(C)C
InChI:
InChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3
Key Properties
Boiling Point
80 °C @ Press: 1.2 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.19 g/mol | CAS Common Chemistry |
| 124.18699999999998 g/mol | RDKit | |
| 124.10004838399999 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 1.2 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDRRCHJTUJBMQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-(1-methylethyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.7724199999999999 | RDKit |
| Molar Refractivity | 37.349000000000004 | RDKit |
