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1-Ethylimidazole
CAS: 7098-07-9 | C5H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7098-07-9
Molecular Formula:
C5H8N2
Molecular Mass:
96.13 g/mol
Names and Synonyms:
1-Ethylimidazole
1H-Imidazole, 1-ethyl-
Imidazole, 1-ethyl-
1-Ethyl-1H-imidazole
N-Ethylimidazole
1-Ethylimidazole
Identifiers:
SMILES:
CCn1ccnc1
InChI:
InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
Key Properties
Boiling Point
208 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 96.13 g/mol | CAS Common Chemistry |
| 96.133 g/mol | RDKit | |
| 96.06874825599999 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9986 g/cm3 @ Temp: 20.00 °C | CAS Common Chemistry | |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWDFHWZHHOSSGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9029999999999999 | RDKit |
| Molar Refractivity | 27.90099999999999 | RDKit |
