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Molecule
2-Butylpyridine
CAS: 5058-19-5 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5058-19-5
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
5058-19-5
SMILES
CCCCc1ccccn1
InChI Key
ADSOSINJPNKUJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3
Names and Synonyms
- 2-Butylpyridine Synonym
- Pyridine, 2-butyl- Synonym
- 2-Butylpyridine Synonym
- NSC 969 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999995 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9135 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ADSOSINJPNKUJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 2-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
9
8
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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.
External Resources
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MW = 135.21 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
