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3-Hydroxy-6-Methyl-2-Pyridinemethanol
CAS: 42097-42-7 | C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42097-42-7
Molecular Formula:
C7H9NO2
Molecular Weight:
139.154 g/mol
Names and Synonyms:
3-Hydroxy-6-Methyl-2-Pyridinemethanol
3-Hydroxy-2-(hydroxymethyl)-6-methylpyridine
2,6-Lutidine-α2,3-diol
6-Methyl-2-(hydroxymethyl)-3-hydroxypyridine
2-(Hydroxymethyl)-3-hydroxy-6-methylpyridine
2-(Hydroxymethyl)-6-methyl-3-pyridinol
3-Hydroxy-6-methyl-2-pyridinemethanol
2-Pyridinemethanol, 3-hydroxy-6-methyl-
Identifiers:
SMILES:
Cc1ccc(O)c(CO)n1
InChI:
InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5879199999999998 | RDKit |
| molecular_mass | 139.15 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(N=C1CO)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PAGTXDLKXRBHFL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 153 °C None | Legacy Database |
| cas-name | 3-Hydroxy-6-methyl-2-pyridinemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.5616 | RDKit |
