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2,6-Pyridinedimethanol
CAS: 1195-59-1 | C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195-59-1
Molecular Formula:
C7H9NO2
Molecular Weight:
139.15399999999997 g/mol
Names and Synonyms:
2,6-Pyridinedimethanol
[6-(Hydroxymethyl)pyridin-2-yl]methanol
(Pyridine-2,6-diyl)bismethanol
NSC 16571
Pyridyl-2,6-dimethanol
2,6-Bis(hydroxymethyl)pyridine
2,6-Pyridinedimethanol
Identifiers:
SMILES:
OCc1cccc(CO)n1
InChI:
InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.15 g/mol | Legacy Database |
| cas-canonical-smile | OCC=1N=C(C=CC1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WWFMINHWJYHXHF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114-115 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 2,6-Pyridinedimethanol None | Legacy Database |
| LogP | 0.06619999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.15399999999997 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.35 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.0826 | RDKit |
