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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 Weight:
96.133 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 96.133 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 96.06874825599999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.9029999999999999 | RDKit |
molecular_mass | 96.13 g/mol | Legacy Database |
density | 1.00 g/cm³ | Legacy Database |
cas-boiling-point | 208 °C None | Legacy Database |
cas-canonical-smile | N=1C=CN(C1)CC None | Legacy Database |
cas-density | 0.9986 g/cm3 @ Temp: 20.00 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=IWDFHWZHHOSSGR-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1-Ethylimidazole None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.90099999999999 | RDKit |