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Molecule
4-Pyridinepropanol
CAS: 2629-72-3 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2629-72-3
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
2629-72-3
SMILES
OCCCc1ccncc1
InChI Key
PZVZGDBCMQBRMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2
Names and Synonyms
- 4-Pyridinepropanol Synonym
- 4-Pyridinepropanol Synonym
- 4-(3-Hydroxypropyl)pyridine Synonym
- 3-(4-Pyridyl)propanol Synonym
- 3-(γ-Pyridyl)propanol Synonym
- 3-(4-Pyridyl)-1-propanol Synonym
- 3-Pyridin-4-ylpropanol Synonym
- NSC 3720 Synonym
- NSC 66565 Synonym
- 3-Pyridin-4-ylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.0065 | RDKit |
| Molar Refractivity | 39.64380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
