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Molecule
4,6-Dimethoxysalicylaldehyde
CAS: 708-76-9 · C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 708-76-9
- Molecular Formula
- C9H10O4
- Molecular Mass
- 182.17 g/mol
Identifiers
CAS Registry Number
708-76-9
SMILES
COc1cc(O)c(C=O)c(OC)c1
InChI Key
FQRQWPNYJOFDLO-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3
Names and Synonyms
- 4,6-Dimethoxysalicylaldehyde Systematic Name
- Benzaldehyde, 2-hydroxy-4,6-dimethoxy- Synonym
- Salicylaldehyde, 4,6-dimethoxy- Synonym
- 2-Hydroxy-4,6-dimethoxybenzaldehyde Synonym
- 4,6-Dimethoxysalicylaldehyde Synonym
- 2,4-Dimethoxy-6-hydroxybenzaldehyde Synonym
- 4,6-Dimethoxy-2-hydroxybenzaldehyde Synonym
- 2-Formyl-3,5-dimethoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.175 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(O)=CC(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQRQWPNYJOFDLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 4,6-Dimethoxysalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.2219 | RDKit |
| Molar Refractivity | 46.59830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 182.0579088 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 = 182.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4.
