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2,5-Dimethylpyrazine
CAS: 123-32-0 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-32-0
Molecular Formula:
C6H8N2
Molecular Weight:
108.14399999999999 g/mol
Names and Synonyms:
2,5-Dimethylpyrazine
Pyrazine, 2,5-dimethyl-
2,5-Dimethylpyrazine
NSC 49139
Identifiers:
SMILES:
Cc1cnc(C)cn1
InChI:
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 108.14399999999999 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.09344 | RDKit |
molecular_mass | 108.14 g/mol | Legacy Database |
density | 0.99 g/cm³ | Legacy Database |
cas-boiling-point | 155 °C None | Legacy Database |
cas-canonical-smile | N=1C=C(N=CC1C)C None | Legacy Database |
cas-density | 0.9887 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=LCZUOKDVTBMCMX-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 15 °C None | Legacy Database |
cas-name | 2,5-Dimethylpyrazine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.505999999999993 | RDKit |