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Molecule
Ethoxyquin
CAS: 91-53-2 · C14H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-53-2
- Molecular Formula
- C14H19NO
- Molecular Mass
- 217.31 g/mol
Identifiers
CAS Registry Number
91-53-2
SMILES
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChI Key
DECIPOUIJURFOJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
Names and Synonyms
- Ethoxyquin Synonym
- Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl- Synonym
- 6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline Synonym
- 1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline Synonym
- 1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline Synonym
- EMQ Synonym
- EQ Synonym
- Ethoxyquin Synonym
- Ethoxyquine Synonym
- 6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline Synonym
- Santoflex A Synonym
- Santoflex AW Synonym
- 2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline Synonym
- Stop-Scald Synonym
- Niflex Synonym
- Santoquine Synonym
- Santoquin Synonym
- Antioxidant EC Synonym
- Permanax 103 Synonym
- Amea 100 Synonym
- Dawe's nutrigard Synonym
- 2,2,4-Trimethyl-1,2-dihydro-6-ethoxyquinoline Synonym
- Quinol ED Synonym
- Nocrac AW Synonym
- Niflex D Synonym
- Antox Synonym
- Aries Antox Synonym
- Antage AW Synonym
- Raluquin Synonym
- Nonflex AW Synonym
- Nocrac AW-G Synonym
- NSC 6795 Synonym
- Tenox II Synonym
- BIOX-S Synonym
- Biox SE Synonym
- AW Synonym
- Antioxidant AW Synonym
- Nonflex AW-P Synonym
- Rendox EQ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.31 g/mol | CAS Common Chemistry |
| 217.31199999999998 g/mol | RDKit | |
| 217.312 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethoxyquin | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=2NC(C=C(C2C1)C)(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DECIPOUIJURFOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C (approx) | CAS Common Chemistry |
| Name | Ethoxyquin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 3.692700000000002 | RDKit |
| 3.6927 | RDKit | |
| Molar Refractivity | 68.96370000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 217.146664228 g/mol | RDKit |
| Boiling Point | 123-125 °C @ 2 Torr | CAS Common Chemistry |
| Density | 1.029-1.031 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 217.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19NO.
