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2-Propylimidazole
CAS: 50995-95-4 | C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50995-95-4
Molecular Formula:
C6H10N2
Molecular Mass:
110.16 g/mol
Names and Synonyms:
2-Propylimidazole
1H-Imidazole, 2-propyl-
Imidazole, 2-propyl-
2-Propyl-1H-imidazole
2-Propylimidazole
2-n-Propylimidazole
Actiron NXJ 60
NXJ 60
Identifiers:
SMILES:
CCCc1ncc[nH]1
InChI:
InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8)
Key Properties
Melting Point
35 °C
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 | 110.16 g/mol | CAS Common Chemistry |
| 110.15999999999998 g/mol | RDKit | |
| 110.08439831999999 g/mol | RDKit | |
| Canonical SMILES | N=1C=CNC1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=MKBBSFGKFMQPPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 2-Propylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 2 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 1.3621999999999999 | RDKit |
| 1.3622 | RDKit | |
| 0.97 | chempirical lib | |
| Molar Refractivity | 32.58269999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
Related Molecules
Other compounds with formula C6H10N2
