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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 Weight:
135.20999999999995 g/mol
Names and Synonyms:
2-Isobutylpyridine
NSC 42623
2-Isobutylpyridine
2-(2-Methylpropyl)pyridine
Pyridine, 2-isobutyl-
Pyridine, 2-(2-methylpropyl)-
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2801 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 180-185 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1CC(C)C None | Legacy Database |
| cas-density | 0.8973 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-8(2)7-9-5-3-4-6-10-9/h3-6,8H,7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BBVSPSDWPYWMOR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Isobutylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.779000000000025 | RDKit |
