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Molecule
2,6-Dimethyl-4-Pyridinol
CAS: 13603-44-6 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13603-44-6
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
13603-44-6
SMILES
Cc1cc(=O)cc(C)[nH]1
InChI Key
PRAFLUMTYHBEHE-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)
Names and Synonyms
- 2,6-Dimethyl-4-Pyridinol Systematic Name
- 4-Pyridinol, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-4-pyridinol Synonym
- 4-Hydroxy-2,6-dimethylpyridine Synonym
- 4-Hydroxy-2,6-lutidine Synonym
- 2,6-Dimethyl-4-hydroxypyridine Synonym
- NSC 111932 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999999 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| 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 |
| 0.9917 | RDKit | |
| 1.07 | chempirical lib | |
| Molar Refractivity | 36.5367 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 |
| Boiling Point | 220-225 °C @ 30 Torr | CAS Common Chemistry |
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
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.
External Resources
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MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
