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Molecule
1,3,5-Trimethoxybenzene
CAS: 621-23-8 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-23-8
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
621-23-8
SMILES
COc1cc(OC)cc(OC)c1
InChI Key
LKUDPHPHKOZXCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Names and Synonyms
- 1,3,5-Trimethoxybenzene Synonym
- Benzene, 1,3,5-trimethoxy- Synonym
- 1,3,5-Trimethoxybenzene Synonym
- Phloroglucinol trimethyl ether Synonym
- sym-Trimethoxybenzene Synonym
- NSC 90060 Synonym
- 2,4,6-Trimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| Boiling Point | 255.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(OC)C=C(OC)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LKUDPHPHKOZXCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.7124 | RDKit |
| 1.57 | chempirical lib | |
| Molar Refractivity | 46.09800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
