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4-Ethoxy-3-Methoxybenzaldehyde
CAS: 120-25-2 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-25-2
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
4-Ethoxy-3-Methoxybenzaldehyde
Benzaldehyde, 4-ethoxy-3-methoxy-
4-Ethoxy-3-methoxybenzaldehyde
4-Ethoxy-m-anisaldehyde
3-Methoxy-4-ethoxybenzaldehyde
Vanillin ethyl ether
NSC 16945
NSC 62097
Identifiers:
SMILES:
CCOc1ccc(C=O)cc1OC
InChI:
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
Key Properties
Melting Point
64.5 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BERFDQAMXIBOHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 4-Ethoxy-3-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9063999999999999 | RDKit |
| Molar Refractivity | 49.55050000000003 | RDKit |
