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Molecule
Apocynin
CAS: 498-02-2 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-02-2
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
498-02-2
SMILES
COc1cc(C(C)=O)ccc1O
InChI Key
DFYRUELUNQRZTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Names and Synonyms
- Apocynin Common Name
- Ethanone, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- Acetophenone, 4′-hydroxy-3′-methoxy- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)ethanone Synonym
- Acetoguaiacone Synonym
- Acetovanillone Synonym
- Apocynin Synonym
- Apocynine Synonym
- 4-Acetyl-2-methoxyphenol Synonym
- 3′-Methoxy-4′-hydroxyacetophenone Synonym
- 4′-Hydroxy-3′-methoxyacetophenone Synonym
- Acetoguaiacon Synonym
- 4-Hydroxy-3-methoxyphenyl methyl ketone Synonym
- 2-Methoxy-4-acetylphenol Synonym
- 4-Acetylguaiacol Synonym
- Acetoguaicone Synonym
- NSC 209524 Synonym
- NSC 2146 Synonym
- 3-Methoxy-4-hydroxyphenylethanone Synonym
- Acetoguaiacol Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)ethan-1-one Synonym
- 4-Acetyl-1-hydroxy-2-methoxybenzene 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/Apocynin | CAS Common Chemistry |
| Boiling Point | 297 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFYRUELUNQRZTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Acetovanillone | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
