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Molecule
2-Ethoxy-3-Isopropylpyrazine
CAS: 72797-16-1 · C9H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72797-16-1
- Molecular Formula
- C9H14N2O
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
72797-16-1
SMILES
CCOc1nccnc1C(C)C
InChI Key
LTAUBPVQMBOANV-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O/c1-4-12-9-8(7(2)3)10-5-6-11-9/h5-7H,4H2,1-3H3
Names and Synonyms
- 2-Ethoxy-3-Isopropylpyrazine Synonym
- Pyrazine, 2-ethoxy-3-(1-methylethyl)- Synonym
- 2-Ethoxy-3-(1-methylethyl)pyrazine Synonym
- 2-Ethoxy-3-isopropylpyrazine Synonym
- 2-Ethoxy-3-(propan-2-yl)pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1OCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O/c1-4-12-9-8(7(2)3)10-5-6-11-9/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTAUBPVQMBOANV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxy-3-isopropylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| 35.01 Ų | RDKit | |
| 33.95 Ų | chempirical lib | |
| LogP | 1.9987 | RDKit |
| Molar Refractivity | 47.290000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 166.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
|---|
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 = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O.
