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Molecule
1-Propylimidazole
CAS: 35203-44-2 · C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35203-44-2
- Molecular Formula
- C6H10N2
- Molecular Mass
- 110.16 g/mol
Identifiers
CAS Registry Number
35203-44-2
SMILES
CCCn1ccnc1
InChI Key
IYVYLVCVXXCYRI-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3
Names and Synonyms
- 1-Propylimidazole Synonym
- 1H-Imidazole, 1-propyl- Synonym
- Imidazole, 1-propyl- Synonym
- 1-Propyl-1H-imidazole Synonym
- 1-Propylimidazole Synonym
- N-Propylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.16 g/mol | CAS Common Chemistry |
| 110.15999999999997 g/mol | RDKit | |
| 111.168 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYVYLVCVXXCYRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.2931 | RDKit |
| Molar Refractivity | 32.51799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 110.08439831999999 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 110.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2.
