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4-Isopropylpyridine
CAS: 696-30-0 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-30-0
Molecular Formula:
C8H11N
Molecular Mass:
121.18 g/mol
Names and Synonyms:
4-Isopropylpyridine
Pyridine, 4-(1-methylethyl)-
Pyridine, 4-isopropyl-
4-(1-Methylethyl)pyridine
4-Isopropylpyridine
Identifiers:
SMILES:
CC(C)c1ccncc1
InChI:
InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3
Key Properties
Boiling Point
178 °C
CAS Common Chemistry
Melting Point
-54.9 °C
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 | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999996 g/mol | RDKit | |
| 121.08914935199999 g/mol | RDKit | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRGXNJWEDDQLFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -54.9 °C | CAS Common Chemistry |
| Name | 4-Isopropylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.205 | RDKit |
| Molar Refractivity | 38.32600000000001 | RDKit |
