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3,4-Dimethylpyridine
CAS: 583-58-4 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-58-4
Molecular Formula:
C7H9N
Molecular Weight:
107.15599999999999 g/mol
Names and Synonyms:
3,4-Dimethylpyridine
NSC 4675
3,4-Dimethylpyridine
3,4-Lutidine
Pyridine, 3,4-dimethyl-
Identifiers:
SMILES:
Cc1ccncc1C
InChI:
InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 107.16 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 179.1 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC(=C(C1)C)C None | Legacy Database |
| cas-density | 0.9537 g/cm3 @ Temp: 26 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NURQLCJSMXZBPC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -11 °C None | Legacy Database |
| cas-name | 3,4-Dimethylpyridine None | Legacy Database |
| LogP | 1.69844 | 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 | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.71099999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.15599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
