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Apocynin
CAS: 498-02-2 | C9H10O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
498-02-2
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Apocynin
Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-
Acetophenone, 4′-hydroxy-3′-methoxy-
1-(4-Hydroxy-3-methoxyphenyl)ethanone
Acetoguaiacone
Acetovanillone
Apocynin
Apocynine
4-Acetyl-2-methoxyphenol
3′-Methoxy-4′-hydroxyacetophenone
4′-Hydroxy-3′-methoxyacetophenone
Acetoguaiacon
4-Hydroxy-3-methoxyphenyl methyl ketone
2-Methoxy-4-acetylphenol
4-Acetylguaiacol
Acetoguaicone
NSC 209524
NSC 2146
3-Methoxy-4-hydroxyphenylethanone
Acetoguaiacol
1-(4-Hydroxy-3-methoxyphenyl)ethan-1-one
4-Acetyl-1-hydroxy-2-methoxybenzene
Identifiers:
SMILES:
COc1cc(C(C)=O)ccc1O
InChI:
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Key Properties
Boiling Point
297 °C
CAS Common Chemistry
Melting Point
115 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 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 |
| Apocynin | 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 | RDKit |
