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3-Ethoxysalicylaldehyde
CAS: 492-88-6 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-88-6
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
3-Ethoxysalicylaldehyde
Benzaldehyde, 3-ethoxy-2-hydroxy-
Salicylaldehyde, 3-ethoxy-
3-Ethoxy-2-hydroxybenzaldehyde
Novovanillin
o-Ethylvanillin
3-Ethoxysalicylaldehyde
2-Hydroxy-3-ethoxybenzaldehyde
2-Ethoxy-6-formylphenol
5-Ethoxy-6-hydroxybenzaldehyde
NSC 133446
6-Formylguethol
Identifiers:
SMILES:
CCOc1cccc(C=O)c1O
InChI:
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3
Key Properties
Boiling Point
263-264 °C @ Press: 740 Torr
CAS Common Chemistry
Melting Point
64-65 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17599999999996 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 263-264 °C @ Press: 740 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OCC)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFQBYHLLIJGMNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 3-Ethoxysalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6034 | RDKit |
| Molar Refractivity | 44.66330000000002 | RDKit |
