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2,8-Dimethylquinoline
CAS: 1463-17-8 | C11H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1463-17-8
Molecular Formula:
C11H11N
Molecular Mass:
157.22 g/mol
Names and Synonyms:
2,8-Dimethylquinoline
Quinoline, 2,8-dimethyl-
2,8-Dimethylquinoline
o-Toluquinaldine
8-Methylquinaldine
NSC 62133
Identifiers:
SMILES:
Cc1ccc2cccc(C)c2n1
InChI:
InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3
Key Properties
Boiling Point
255.3 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Density
1.04 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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.036 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 255.3 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=C2C=CC=C(C12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BELFSAVWJLQIBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 2,8-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 | 2.8516400000000015 | RDKit |
| Molar Refractivity | 51.21700000000003 | RDKit |
