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Molecule
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
Identifiers
CAS Registry Number
2478-38-8
SMILES
COc1cc(C(C)=O)cc(OC)c1O
InChI Key
OJOBTAOGJIWAGB-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Names and Synonyms
- Acetosyringone Synonym
- Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- Synonym
- Acetophenone, 4′-hydroxy-3′,5′-dimethoxy- Synonym
- 1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone Synonym
- Acetosyringone Synonym
- 4′-Hydroxy-3′,5′-dimethoxyacetophenone Synonym
- 2,6-Dimethoxy-4-acetylphenol Synonym
- 4-Acetyl-2,6-dimethoxyphenol Synonym
- Syringylethanone Synonym
- 2,6-Dimethoxy-4-acetophenol Synonym
- 3′,5′-Dimethoxy-4′-hydroxyacetophenone Synonym
- Syringone Synonym
- 4-Acetylsyringol Synonym
- 4-Hydroxy-3,5-dimethoxyphenylethanone Synonym
- Acetosyringenin Synonym
- 1-(4-Hydroxy-3,5-dimethoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 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 |
| 55.76 Ų | RDKit | |
| LogP | 1.6119999999999999 | RDKit |
| 1.612 | RDKit | |
| Molar Refractivity | 51.21530000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
