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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 Mass:
123.16 g/mol
Names and Synonyms:
2,6-Dimethyl-4-Pyridinol
4-Pyridinol, 2,6-dimethyl-
2,6-Dimethyl-4-pyridinol
4-Hydroxy-2,6-dimethylpyridine
4-Hydroxy-2,6-lutidine
2,6-Dimethyl-4-hydroxypyridine
NSC 111932
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)
Key Properties
Boiling Point
220-225 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
225 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999999 g/mol | RDKit | |
| 123.068413908 g/mol | RDKit | |
| Boiling Point | 220-225 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(N=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=PRAFLUMTYHBEHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 0.9917399999999998 | RDKit |
| Molar Refractivity | 36.5367 | RDKit |
