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1-(3-Hydroxy-4-Methoxyphenyl)Ethanone
CAS: 6100-74-9 | C9H10O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6100-74-9
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
1-(3-Hydroxy-4-Methoxyphenyl)Ethanone
Ethanone, 1-(3-hydroxy-4-methoxyphenyl)-
Acetophenone, 3′-hydroxy-4′-methoxy-
1-(3-Hydroxy-4-methoxyphenyl)ethanone
Isoacetovanillone
3′-Hydroxy-4′-methoxyacetophenone
2-Methoxy-5-acetylphenol
5-Acetyl-2-methoxyphenol
4′-Methoxy-3′-hydroxyacetophenone
Acetoisovanillone
NSC 30050
4-Acetyl-2-hydroxy-1-methoxybenzene
1-(3-Hydroxy-4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(C)=O)cc1O
InChI:
InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3
Key Properties
Melting Point
91 °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 | |
| Canonical SMILES | O=C(C1=CC=C(OC)C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLTGFGDODHXMFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 1-(3-Hydroxy-4-methoxyphenyl)ethanone | 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 |
