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3,5-Dimethoxy-4-Hydroxyphenylacetic Acid
CAS: 4385-56-2 | C10H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4385-56-2
Molecular Formula:
C10H12O5
Molecular Mass:
212.20 g/mol
Names and Synonyms:
3,5-Dimethoxy-4-Hydroxyphenylacetic Acid
Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy-
Acetic acid, (4-hydroxy-3,5-dimethoxyphenyl)-
4-Hydroxy-3,5-dimethoxybenzeneacetic acid
Homosyringic acid
4-Hydroxy-3,5-dimethoxyphenylacetic acid
3,5-Dimethoxy-4-hydroxyphenylacetic acid
2-(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid
Identifiers:
SMILES:
COc1cc(CC(=O)O)cc(OC)c1O
InChI:
InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
Key Properties
Melting Point
130-131 °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 | 212.20 g/mol | CAS Common Chemistry |
| 212.201 g/mol | RDKit | |
| 212.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BQBQKSSTFGCRQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxy-4-hydroxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| LogP | 1.0364999999999998 | RDKit |
| Molar Refractivity | 52.55060000000003 | RDKit |
