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Molecule
2,4,6-Trimethoxyphenol
CAS: 20491-92-3 · C9H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20491-92-3
- Molecular Formula
- C9H12O4
- Molecular Mass
- 184.19 g/mol
Identifiers
CAS Registry Number
20491-92-3
SMILES
COc1cc(OC)c(O)c(OC)c1
InChI Key
HSJYYLNJWGKZMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O4/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5,10H,1-3H3
Names and Synonyms
- 2,4,6-Trimethoxyphenol Synonym
- Phenol, 2,4,6-trimethoxy- Synonym
- 2,4,6-Trimethoxyphenol Synonym
- 2,4,6-Trimethoxythiophenol Synonym
- 2,4,6-Trimethoxylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.19 g/mol | CAS Common Chemistry |
| 184.19099999999997 g/mol | RDKit | |
| 184.191 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 |
| 1.28 | chempirical lib | |
| Molar Refractivity | 47.76280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 184.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 184.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O4.
