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6-Ethoxy-2-Methylquinoline
CAS: 6628-28-0 | C12H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6628-28-0
Molecular Formula:
C12H13NO
Molecular Mass:
187.24 g/mol
Names and Synonyms:
6-Ethoxy-2-Methylquinoline
Quinoline, 6-ethoxy-2-methyl-
Quinaldine, 6-ethoxy-
6-Ethoxy-2-methylquinoline
6-Ethoxyquinaldine
NSC 60562
2-Methyl-6-ethoxyquinoline
Identifiers:
SMILES:
CCOc1ccc2nc(C)ccc2c1
InChI:
InChI=1S/C12H13NO/c1-3-14-11-6-7-12-10(8-11)5-4-9(2)13-12/h4-8H,3H2,1-2H3
Key Properties
Boiling Point
173 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
71 °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 | 187.24 g/mol | CAS Common Chemistry |
| 187.242 g/mol | RDKit | |
| 187.099714036 g/mol | RDKit | |
| Boiling Point | 173 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC(OCC)=CC2C=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO/c1-3-14-11-6-7-12-10(8-11)5-4-9(2)13-12/h4-8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTGXHCUQALWXCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 6-Ethoxy-2-methylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| LogP | 2.9419200000000014 | RDKit |
| Molar Refractivity | 57.649000000000036 | RDKit |
