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Molecule
3,5-Dimethoxyphenol
CAS: 500-99-2 · C8H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-99-2
- Molecular Formula
- C8H10O3
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
500-99-2
SMILES
COc1cc(O)cc(OC)c1
InChI Key
XQDNFAMOIPNVES-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
Names and Synonyms
- 3,5-Dimethoxyphenol Synonym
- Phenol, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxyphenol Synonym
- Phloroglucinol dimethyl ether Synonym
- Taxicatigenin Synonym
- 1-Hydroxy-3,5-dimethoxybenzene Synonym
- NSC 70955 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQDNFAMOIPNVES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.4094 | RDKit |
| Molar Refractivity | 41.21080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3.
