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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 Mass:
123.16 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
Key Properties
Melting Point
202.5-204 °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 |
| 123.155 g/mol | RDKit | |
| 123.068413908 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(N=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMQJAKKATFMFTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202.5-204 °C | CAS Common Chemistry |
| Name | 2,6-Dimethyl-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.4040399999999997 | RDKit |
| Molar Refractivity | 35.3758 | RDKit |
