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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 Mass:
137.18 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
Key Properties
Boiling Point
289 °C
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Boiling Point | 289 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PZVZGDBCMQBRMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 4-Pyridinepropanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.0065 | RDKit |
| Molar Refractivity | 39.64380000000001 | RDKit |
