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Molecule
4-Ethoxy-3-Methoxybenzaldehyde
CAS: 120-25-2 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-25-2
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
120-25-2
SMILES
CCOc1ccc(C=O)cc1OC
InChI Key
BERFDQAMXIBOHM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
Names and Synonyms
- 4-Ethoxy-3-Methoxybenzaldehyde Systematic Name
- Benzaldehyde, 4-ethoxy-3-methoxy- Synonym
- 4-Ethoxy-3-methoxybenzaldehyde Synonym
- 4-Ethoxy-m-anisaldehyde Synonym
- 3-Methoxy-4-ethoxybenzaldehyde Synonym
- Vanillin ethyl ether Synonym
- NSC 16945 Synonym
- NSC 62097 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 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 |
| 1.9064 | RDKit | |
| Molar Refractivity | 49.55050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
