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Molecule
2-Butyl-1H-Imidazole-5-Carboxaldehyde
CAS: 68282-49-5 · C8H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68282-49-5
- Molecular Formula
- C8H12N2O
- Molecular Mass
- 152.20 g/mol
Identifiers
CAS Registry Number
68282-49-5
SMILES
CCCCc1ncc(C=O)[nH]1
InChI Key
PTHGVOCFAZSNNA-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
Names and Synonyms
- 2-Butyl-1H-Imidazole-5-Carboxaldehyde Systematic Name
- 1H-Imidazole-5-carboxaldehyde, 2-butyl- Synonym
- 2-Butyl-1H-imidazole-4-carbaldehyde Synonym
- 2-Butyl-1H-imidazole-5-carbaldehyde Synonym
- 1H-Imidazole-4-carboxaldehyde, 2-butyl- Synonym
- 2-Butyl-1H-imidazole-5-carboxaldehyde Synonym
- 2-n-Butyl-4-imidazolecarboxaldehyde Synonym
- 2-Butyl-5-formylimidazole Synonym
- 2-n-Butyl-5-imidazolecarboxaldehyde Synonym
- 2-n-Butyl-4-formylimidazole Synonym
- 2-Butyl-1H-imidazole-4-carboxaldehyde Synonym
- 2-Butyl-4-formylimidazole Synonym
- 2-Butyl-3H-imidazole-4-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.197 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN=C(N1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PTHGVOCFAZSNNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-1H-imidazole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| 41.46 Ų | chempirical lib | |
| LogP | 1.5648 | RDKit |
| Molar Refractivity | 42.58720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.094963004 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 = 152.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O.
