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Molecule
Butylimidazole
CAS: 4316-42-1 · C7H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4316-42-1
- Molecular Formula
- C7H12N2
- Molecular Mass
- 124.19 g/mol
Identifiers
CAS Registry Number
4316-42-1
SMILES
CCCCn1ccnc1
InChI Key
MCMFEZDRQOJKMN-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
Names and Synonyms
- Butylimidazole Synonym
- 1H-Imidazole, 1-butyl- Synonym
- Imidazole, 1-butyl- Synonym
- 1-Butyl-1H-imidazole Synonym
- Butylimidazole Synonym
- 1-Butylimidazole Synonym
- N-Butylimidazole Synonym
- N-Butyl-1H-imidazole Synonym
- NSC 158165 Synonym
- N-(n-Butyl)imidazole Synonym
- 1-n-Butylimidazole Synonym
- N-Butylimidazolium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.19 g/mol | CAS Common Chemistry |
| 124.18699999999997 g/mol | RDKit | |
| 124.187 g/mol | RDKit | |
| 125.195 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCMFEZDRQOJKMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6832 | RDKit |
| 1.54 | chempirical lib | |
| Molar Refractivity | 37.135 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 124.10004838399999 g/mol | RDKit |
| Boiling Point | 114-116 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 124.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2.
