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2,4,6-Trimethoxyphenol
CAS: 20491-92-3 | C9H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20491-92-3
Molecular Formula:
C9H12O4
Molecular Mass:
184.19 g/mol
Names and Synonyms:
2,4,6-Trimethoxyphenol
Phenol, 2,4,6-trimethoxy-
2,4,6-Trimethoxyphenol
2,4,6-Trimethoxythiophenol
2,4,6-Trimethoxylphenol
Identifiers:
SMILES:
COc1cc(OC)c(O)c(OC)c1
InChI:
InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3
Key Properties
Melting Point
60-64 °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 | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.073558864 g/mol | RDKit | |
| Canonical SMILES | OC=1C(OC)=CC(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSJYYLNJWGKZMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-64 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.418 | RDKit |
| Molar Refractivity | 47.76280000000003 | RDKit |
