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2-Pyridinepropanol
CAS: 2859-68-9 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2859-68-9
Molecular Formula:
C8H11NO
Molecular Weight:
137.18199999999996 g/mol
Names and Synonyms:
2-Pyridinepropanol
Pyripropanol
NSC 2243
3-Pyridin-2-ylpropan-1-ol
3-Pyridin-2-ylpropanol
2-(γ-Hydroxypropyl)pyridine
3-(α-Pyridyl)propanol
2-(3-Hydroxypropyl)pyridine
3-(2-Pyridyl)propanol
2-Pyridylpropanol
3-(2-Pyridyl)-1-propanol
2-Pyridinepropanol
Identifiers:
SMILES:
OCCCc1ccccn1
InChI:
InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 1 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0065 | RDKit |
| cas-melting-point | 34 °C None | Legacy Database |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 260.2 °C None | Legacy Database |
| cas-canonical-smile | OCCCC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FVZXYJDGVYLMDB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pyridinepropanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.64380000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.18199999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
