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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
Names and Synonyms:
4-Acetoxy-3,5-Dimethoxybenzaldehyde
Benzaldehyde, 4-(acetyloxy)-3,5-dimethoxy-
4-(Acetyloxy)-3,5-dimethoxybenzaldehyde
Syringaldehyde acetate
4-Formyl-2,6-dimethoxyphenol acetate
4-Acetoxy-3,5-dimethoxybenzaldehyde
Acetic acid 4-formyl-2,6-dimethoxyphenyl ester
4-Formyl-2,6-dimethoxyphenyl acetate
Identifiers:
SMILES:
COc1cc(C=O)cc(OC)c1OC(C)=O
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
Key Properties
Melting Point
114 °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 | 224.21 g/mol | CAS Common Chemistry |
| 224.21199999999996 g/mol | RDKit | |
| 224.068473484 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 |
| LogP | 1.4415999999999998 | RDKit |
| Molar Refractivity | 56.24250000000003 | RDKit |
