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Molecule
2-Isobutylpyridine
CAS: 6304-24-1 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6304-24-1
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
6304-24-1
SMILES
CC(C)Cc1ccccn1
InChI Key
BBVSPSDWPYWMOR-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3
Names and Synonyms
- 2-Isobutylpyridine Systematic Name
- Pyridine, 2-(2-methylpropyl)- Synonym
- Pyridine, 2-isobutyl- Synonym
- 2-(2-Methylpropyl)pyridine Synonym
- 2-Isobutylpyridine Synonym
- NSC 42623 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 | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8973 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 180-185 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBVSPSDWPYWMOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isobutylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2801 | RDKit |
| 2.14 | chempirical lib | |
| Molar Refractivity | 42.779000000000025 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
7
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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 = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
