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Molecule
2,6-Dimethyl-3-Pyridinol
CAS: 1122-43-6 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-43-6
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
1122-43-6
SMILES
Cc1ccc(O)c(C)n1
InChI Key
AMQJAKKATFMFTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,1-2H3
Names and Synonyms
- 2,6-Dimethyl-3-Pyridinol Synonym
- 3-Pyridinol, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-3-pyridinol Synonym
- 3-Hydroxy-2,6-dimethylpyridine Synonym
- 2,6-Dimethyl-3-hydroxypyridine Synonym
- 3-Hydroxy-2,6-lutidine Synonym
- NSC 164026 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.155 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.4040399999999997 | RDKit |
| 1.404 | RDKit | |
| Molar Refractivity | 35.3758 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
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MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
