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Molecule
1-Butyl-2-Methyl-1H-Imidazole
CAS: 13435-22-8 · C8H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13435-22-8
- Molecular Formula
- C8H14N2
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
13435-22-8
SMILES
CCCCn1ccnc1C
InChI Key
WHLZPGRDRYCVRQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2/c1-3-4-6-10-7-5-9-8(10)2/h5,7H,3-4,6H2,1-2H3
Names and Synonyms
- 1-Butyl-2-Methyl-1H-Imidazole Synonym
- 1H-Imidazole, 1-butyl-2-methyl- Synonym
- Imidazole, 1-butyl-2-methyl- Synonym
- 1-Butyl-2-methyl-1H-imidazole Synonym
- 1-Butyl-2-methylimidazole Synonym
- 1-n-Butyl-2-methylimidazole Synonym
- N-Butyl-2-methylimidazole Synonym
- NH 119 Synonym
- NSC 200686 Synonym
- 1-n-Butyl-2-methyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.21399999999997 g/mol | RDKit | |
| 138.214 g/mol | RDKit | |
| 139.222 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2/c1-3-4-6-10-7-5-9-8(10)2/h5,7H,3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHLZPGRDRYCVRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-2-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.99162 | RDKit |
| 1.9916 | RDKit | |
| 1.93 | chempirical lib | |
| Molar Refractivity | 41.872000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 138.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2.
