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2-Butyl-1H-Imidazole-5-Carboxaldehyde
CAS: 68282-49-5 | C8H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68282-49-5
Molecular Formula:
C8H12N2O
Molecular Mass:
152.20 g/mol
Names and Synonyms:
2-Butyl-1H-Imidazole-5-Carboxaldehyde
1H-Imidazole-5-carboxaldehyde, 2-butyl-
2-Butyl-1H-imidazole-4-carbaldehyde
2-Butyl-1H-imidazole-5-carbaldehyde
1H-Imidazole-4-carboxaldehyde, 2-butyl-
2-Butyl-1H-imidazole-5-carboxaldehyde
2-n-Butyl-4-imidazolecarboxaldehyde
2-Butyl-5-formylimidazole
2-n-Butyl-5-imidazolecarboxaldehyde
2-n-Butyl-4-formylimidazole
2-Butyl-1H-imidazole-4-carboxaldehyde
2-Butyl-4-formylimidazole
2-Butyl-3H-imidazole-4-carboxaldehyde
Identifiers:
SMILES:
CCCCc1ncc(C=O)[nH]1
InChI:
InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.197 g/mol | RDKit | |
| 152.094963004 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 |
| LogP | 1.5648 | RDKit |
| Molar Refractivity | 42.58720000000001 | RDKit |
