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Molecule
2-Isopropylimidazole
CAS: 36947-68-9 · C6H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36947-68-9
- Molecular Formula
- C6H10N2
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
36947-68-9
SMILES
CC(C)c1ncc[nH]1
InChI Key
FUOZJYASZOSONT-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)
Names and Synonyms
- 2-Isopropylimidazole Systematic Name
- 1H-Imidazole, 2-(1-methylethyl)- Synonym
- 2-(1-Methylethyl)-1H-imidazole Synonym
- 2-Isopropylimidazole Synonym
- 2-Isopropyl-1H-imidazole Synonym
- 2-(Propan-2-yl)-1H-imidazole Synonym
- 2-Propan-2-yl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15999999999998 g/mol | RDKit | |
| Canonical SMILES | N=1C=CNC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FUOZJYASZOSONT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-135 °C | CAS Common Chemistry |
| Name | 2-Isopropylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.5331 | RDKit |
| Molar Refractivity | 32.67669999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.08439831999999 g/mol | RDKit |
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 = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2.
