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Molecule
3-Pyridinepropanol
CAS: 2859-67-8 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2859-67-8
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
2859-67-8
SMILES
OCCCc1cccnc1
InChI Key
ZUGAIMFLQLPTKB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2
Names and Synonyms
- 3-Pyridinepropanol Systematic Name
- 3-Pyridinepropanol Synonym
- 3-(3-Hydroxypropyl)pyridine Synonym
- 3-(3-Pyridyl)propanol Synonym
- 3-(3-Pyridyl)-1-propanol Synonym
- 3-(β-Pyridyl)propanol Synonym
- 3-(3-Pyridinyl)-1-propanol Synonym
- NSC 66564 Synonym
- 3-(Pyridin-3-yl)propanol 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 | 284 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUGAIMFLQLPTKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
