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Molecule
6-Ethoxy-2-Methylquinoline
CAS: 6628-28-0 · C12H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6628-28-0
- Molecular Formula
- C12H13NO
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
6628-28-0
SMILES
CCOc1ccc2nc(C)ccc2c1
InChI Key
VTGXHCUQALWXCR-UHFFFAOYSA-N
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
Names and Synonyms
- 6-Ethoxy-2-Methylquinoline Synonym
- Quinoline, 6-ethoxy-2-methyl- Synonym
- Quinaldine, 6-ethoxy- Synonym
- 6-Ethoxy-2-methylquinoline Synonym
- 6-Ethoxyquinaldine Synonym
- NSC 60562 Synonym
- 2-Methyl-6-ethoxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.242 g/mol | RDKit | |
| 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 |
| 21.59 Ų | chempirical lib | |
| LogP | 2.9419200000000014 | RDKit |
| 2.9419 | RDKit | |
| Molar Refractivity | 57.649000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 187.099714036 g/mol | RDKit |
| Boiling Point | 173 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 187.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO.
