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Isopropyl Methoxypyrazine
CAS: 25773-40-4 | C8H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25773-40-4
Molecular Formula:
C8H12N2O
Molecular Weight:
152.19699999999997 g/mol
Names and Synonyms:
Isopropyl Methoxypyrazine
Pyrazine, 2-methoxy-3-(1-methylethyl)-
Pyrazine, 2-isopropyl-3-methoxy-
2-Methoxy-3-(1-methylethyl)pyrazine
2-Methoxy-3-isopropylpyrazine
2-Isopropyl-3-methoxypyrazine
3-Isopropyl-2-methoxypyrazine
3-Methoxy-2-isopropylpyrazine
2-Methoxy-3-propan-2-ylpyrazine
2-Methoxy-3-(propan-2-yl)pyrazine
Identifiers:
SMILES:
COc1nccnc1C(C)C
InChI:
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.19699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.094963004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| Physical Properties | LogP | 1.6086 | RDKit |
| molecular_mass | 152.20 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Isopropyl_methoxypyrazine | Legacy Database | |
| cas-canonical-smile | N=1C=CN=C(C1OC)C(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NTOPKICPEQUPPH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Isopropyl-3-methoxypyrazine | Legacy Database | |
| wikipedia-name | Isopropyl methoxypyrazine | Legacy Database | |
| Molar | Molar Refractivity | 42.67300000000002 | RDKit |
