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3,5-Dimethoxyphenol
CAS: 500-99-2 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500-99-2
Molecular Formula:
C8H10O3
Molecular Mass:
154.17 g/mol
Names and Synonyms:
3,5-Dimethoxyphenol
Phenol, 3,5-dimethoxy-
3,5-Dimethoxyphenol
Phloroglucinol dimethyl ether
Taxicatigenin
1-Hydroxy-3,5-dimethoxybenzene
NSC 70955
Identifiers:
SMILES:
COc1cc(O)cc(OC)c1
InChI:
InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
Key Properties
Boiling Point
199 °C
CAS Common Chemistry
Melting Point
37 °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 | 154.17 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| 154.06299418 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 | RDKit |
