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2,4-Dimethylquinoline
CAS: 1198-37-4 | C11H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-37-4
Molecular Formula:
C11H11N
Molecular Mass:
157.22 g/mol
Names and Synonyms:
2,4-Dimethylquinoline
Quinoline, 2,4-dimethyl-
2,4-Dimethylquinoline
4-Methylquinaldine
NSC 62132
Identifiers:
SMILES:
Cc1cc(C)c2ccccc2n1
InChI:
InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Density
1.06 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 | 157.22 g/mol | CAS Common Chemistry |
| 157.21599999999998 g/mol | RDKit | |
| 157.089149352 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0558 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2C(=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTNANFDSJRRZRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dimethylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.8516400000000006 | RDKit |
| Molar Refractivity | 51.21700000000003 | RDKit |
