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Acetosyringone
CAS: 2478-38-8 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2478-38-8
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Acetosyringone
Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-
Acetophenone, 4′-hydroxy-3′,5′-dimethoxy-
1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone
Acetosyringone
4′-Hydroxy-3′,5′-dimethoxyacetophenone
2,6-Dimethoxy-4-acetylphenol
4-Acetyl-2,6-dimethoxyphenol
Syringylethanone
2,6-Dimethoxy-4-acetophenol
3′,5′-Dimethoxy-4′-hydroxyacetophenone
Syringone
4-Acetylsyringol
4-Hydroxy-3,5-dimethoxyphenylethanone
Acetosyringenin
1-(4-Hydroxy-3,5-dimethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1cc(C(C)=O)cc(OC)c1O
InChI:
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Key Properties
Melting Point
117 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetosyringone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC(OC)=C(O)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJOBTAOGJIWAGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | Acetosyringone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 1.6119999999999999 | RDKit |
| Molar Refractivity | 51.21530000000003 | RDKit |
