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2-Ethoxy-3-Isopropylpyrazine
CAS: 72797-16-1 | C9H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72797-16-1
Molecular Formula:
C9H14N2O
Molecular Mass:
166.22 g/mol
Names and Synonyms:
2-Ethoxy-3-Isopropylpyrazine
Pyrazine, 2-ethoxy-3-(1-methylethyl)-
2-Ethoxy-3-(1-methylethyl)pyrazine
2-Ethoxy-3-isopropylpyrazine
2-Ethoxy-3-(propan-2-yl)pyrazine
Identifiers:
SMILES:
CCOc1nccnc1C(C)C
InChI:
InChI=1S/C9H14N2O/c1-4-12-9-8(7(2)3)10-5-6-11-9/h5-7H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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 | 166.22 g/mol | CAS Common Chemistry |
| 166.224 g/mol | RDKit | |
| 166.110613068 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 |
| LogP | 1.9987 | RDKit |
| Molar Refractivity | 47.290000000000035 | RDKit |
