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Molecule
Propylpyrazine
CAS: 18138-03-9 · C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18138-03-9
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
18138-03-9
SMILES
CCCc1cnccn1
InChI Key
DJLLTFRHLPVCEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
Names and Synonyms
- Propylpyrazine Synonym
- Pyrazine, 2-propyl- Synonym
- Pyrazine, propyl- Synonym
- 2-Propylpyrazine Synonym
- Propylpyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999998 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJLLTFRHLPVCEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.4291 | RDKit |
| Molar Refractivity | 36.027 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 122.08439831999999 g/mol | RDKit |
| Boiling Point | 89-93 °C @ 760 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 = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
