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2,6-Dimethyl-3-Pyridinol
CAS: 1122-43-6 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-43-6
Molecular Formula:
C7H9NO
Molecular Weight:
123.155 g/mol
Names and Synonyms:
2,6-Dimethyl-3-Pyridinol
3-Pyridinol, 2,6-dimethyl-
2,6-Dimethyl-3-pyridinol
3-Hydroxy-2,6-dimethylpyridine
2,6-Dimethyl-3-hydroxypyridine
3-Hydroxy-2,6-lutidine
NSC 164026
Identifiers:
SMILES:
Cc1ccc(O)c(C)n1
InChI:
InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,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 | 123.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(N=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AMQJAKKATFMFTR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 202.5-204 °C None | Legacy Database |
| cas-name | 2,6-Dimethyl-3-pyridinol None | Legacy Database |
| LogP | 1.4040399999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.155 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 | 2 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 | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.3758 | RDKit |
