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2-Isobutylpyridine
CAS: 6304-24-1 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6304-24-1
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
2-Isobutylpyridine
Pyridine, 2-(2-methylpropyl)-
Pyridine, 2-isobutyl-
2-(2-Methylpropyl)pyridine
2-Isobutylpyridine
NSC 42623
Identifiers:
SMILES:
CC(C)Cc1ccccn1
InChI:
InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3
Key Properties
Boiling Point
180-185 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999995 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8973 g/cm3 @ Temp: 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 |
| LogP | 2.2801 | RDKit |
| Molar Refractivity | 42.779000000000025 | RDKit |
