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1-Allylimidazole
CAS: 31410-01-2 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31410-01-2
Molecular Formula:
C6H8N2
Molecular Weight:
108.14399999999998 g/mol
Names and Synonyms:
1-Allylimidazole
1H-Imidazole, 1-(2-propen-1-yl)-
Imidazole, 1-allyl-
1H-Imidazole, 1-(2-propenyl)-
1-(2-Propen-1-yl)-1H-imidazole
N-Allylimidazole
1-Allylimidazole
1-(Prop-2-enyl)-1H-imidazole
1-Allyl-1H-imidazole
1-Prop-2-enylimidazole
Identifiers:
SMILES:
C=CCn1ccnc1
InChI:
InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.14399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.0691 | RDKit |
| molecular_mass | 108.14 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XLXCHZCQTCBUOX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Allylimidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.42399999999999 | RDKit |
