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Molecule
3-Butylpyridine
CAS: 539-32-2 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 539-32-2
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
539-32-2
SMILES
CCCCc1cccnc1
InChI Key
QSNMFWFDOFQASV-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
Names and Synonyms
- 3-Butylpyridine Synonym
- Pyridine, 3-butyl- Synonym
- 3-Butylpyridine Synonym
- 3-n-Butylpyridine Synonym
- 1-(3-Pyridyl)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9797 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 205-208 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSNMFWFDOFQASV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Butylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.424200000000001 | RDKit |
| 2.4242 | RDKit | |
| Molar Refractivity | 42.849000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 135.21 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
