Back to Search
Molecule
4-Acetoxy-3,5-Dimethoxybenzaldehyde
CAS: 53669-33-3 · C11H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53669-33-3
- Molecular Formula
- C11H12O5
- Molecular Mass
- 224.21 g/mol
Identifiers
CAS Registry Number
53669-33-3
SMILES
COc1cc(C=O)cc(OC)c1OC(C)=O
InChI Key
CSWKYHGBYCNZAS-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3
Names and Synonyms
- 4-Acetoxy-3,5-Dimethoxybenzaldehyde Synonym
- Benzaldehyde, 4-(acetyloxy)-3,5-dimethoxy- Synonym
- 4-(Acetyloxy)-3,5-dimethoxybenzaldehyde Synonym
- Syringaldehyde acetate Synonym
- 4-Formyl-2,6-dimethoxyphenol acetate Synonym
- 4-Acetoxy-3,5-dimethoxybenzaldehyde Synonym
- Acetic acid 4-formyl-2,6-dimethoxyphenyl ester Synonym
- 4-Formyl-2,6-dimethoxyphenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.21 g/mol | CAS Common Chemistry |
| 224.21199999999996 g/mol | RDKit | |
| 224.212 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(OC)=C(OC(=O)C)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSWKYHGBYCNZAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-Acetoxy-3,5-dimethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.830000000000005 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 1.4415999999999998 | RDKit |
| 1.4416 | RDKit | |
| Molar Refractivity | 56.24250000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 224.068473484 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
Convert
Quick conversion
MW = 224.21 g/mol. Edit any field — others recompute live.
