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1-Butyl-2-Methyl-1H-Imidazole
CAS: 13435-22-8 | C8H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13435-22-8
Molecular Formula:
C8H14N2
Molecular Weight:
138.21399999999997 g/mol
Names and Synonyms:
1-Butyl-2-Methyl-1H-Imidazole
1H-Imidazole, 1-butyl-2-methyl-
Imidazole, 1-butyl-2-methyl-
1-Butyl-2-methyl-1H-imidazole
1-Butyl-2-methylimidazole
1-n-Butyl-2-methylimidazole
N-Butyl-2-methylimidazole
NH 119
NSC 200686
1-n-Butyl-2-methyl-1H-imidazole
Identifiers:
SMILES:
CCCCn1ccnc1C
InChI:
InChI=1S/C8H14N2/c1-3-4-6-10-7-5-9-8(10)2/h5,7H,3-4,6H2,1-2H3
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 | 138.21399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.115698448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 1.99162 | RDKit |
| molecular_mass | 138.21 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1C)CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C8H14N2/c1-3-4-6-10-7-5-9-8(10)2/h5,7H,3-4,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WHLZPGRDRYCVRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Butyl-2-methyl-1H-imidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.872000000000014 | RDKit |
