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Molecule
Paeonol
CAS: 552-41-0 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-41-0
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
552-41-0
SMILES
COc1ccc(C(C)=O)c(O)c1
InChI Key
UILPJVPSNHJFIK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
Names and Synonyms
- Paeonol Common Name
- Ethanone, 1-(2-hydroxy-4-methoxyphenyl)- Synonym
- Peonol Synonym
- Acetophenone, 2′-hydroxy-4′-methoxy- Synonym
- 1-(2-Hydroxy-4-methoxyphenyl)ethanone Synonym
- 4-O-Methylresacetophenone Synonym
- Paeonol Synonym
- 2′-Hydroxy-4′-methoxyacetophenone Synonym
- Resacetophenone 4-O-methyl ether Synonym
- 2-Acetyl-5-methoxyphenol Synonym
- 4′-Methoxy-2′-hydroxyacetophenone Synonym
- 2-Hydroxy-4-methoxyphenyl methyl ketone Synonym
- NSC 401442 Synonym
- 1-(4-Methoxy-2-hydroxyphenyl)ethanone Synonym
- 1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one Synonym
- Paeonolum Synonym
- Paconol Synonym
- 4-Methoxy-2-hydroxyacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paeonol | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UILPJVPSNHJFIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.5 °C | CAS Common Chemistry |
| Name | Paeonol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6034 | RDKit |
| Molar Refractivity | 44.66330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 145-147 °C @ 5 Torr | CAS Common Chemistry |
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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
