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2,6-Dimethyl-4-Pyridinol
CAS: 13603-44-6 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13603-44-6
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999999 g/mol
Names and Synonyms:
2,6-Dimethyl-4-Pyridinol
NSC 111932
2,6-Dimethyl-4-hydroxypyridine
4-Hydroxy-2,6-lutidine
4-Hydroxy-2,6-dimethylpyridine
2,6-Dimethyl-4-pyridinol
4-Pyridinol, 2,6-dimethyl-
Identifiers:
SMILES:
Cc1cc(=O)cc(C)[nH]1
InChI:
InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.86 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9917399999999998 | RDKit |
| molecular_mass | 123.16 g/mol | Legacy Database |
| cas-boiling-point | 220-225 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | OC=1C=C(N=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=PRAFLUMTYHBEHE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225 °C None | Legacy Database |
| cas-name | 2,6-Dimethyl-4-pyridinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.5367 | RDKit |
