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4-Pyridinepropanol
CAS: 2629-72-3 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2629-72-3
Molecular Formula:
C8H11NO
Molecular Weight:
137.182 g/mol
Names and Synonyms:
4-Pyridinepropanol
4-Pyridinepropanol
4-(3-Hydroxypropyl)pyridine
3-(4-Pyridyl)propanol
3-(γ-Pyridyl)propanol
3-(4-Pyridyl)-1-propanol
3-Pyridin-4-ylpropanol
NSC 3720
NSC 66565
3-Pyridin-4-ylpropan-1-ol
Identifiers:
SMILES:
OCCCc1ccncc1
InChI:
InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.182 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 |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 |
| molecular_mass | 137.18 g/mol | Legacy Database |
| cas-boiling-point | 289 °C None | Legacy Database |
| cas-canonical-smile | OCCCC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PZVZGDBCMQBRMA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | 4-Pyridinepropanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.64380000000001 | RDKit |
