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Molecule
3,5-Dimethoxy-4-Hydroxyphenylacetic Acid
CAS: 4385-56-2 · C10H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4385-56-2
- Molecular Formula
- C10H12O5
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
4385-56-2
SMILES
COc1cc(CC(=O)O)cc(OC)c1O
InChI Key
BQBQKSSTFGCRQL-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Dimethoxy-4-Hydroxyphenylacetic Acid Synonym
- Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy- Synonym
- Acetic acid, (4-hydroxy-3,5-dimethoxyphenyl)- Synonym
- 4-Hydroxy-3,5-dimethoxybenzeneacetic acid Synonym
- Homosyringic acid Synonym
- 4-Hydroxy-3,5-dimethoxyphenylacetic acid Synonym
- 3,5-Dimethoxy-4-hydroxyphenylacetic acid Synonym
- 2-(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.201 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 |
| 75.99 Ų | RDKit | |
| LogP | 1.0364999999999998 | RDKit |
| 1.0365 | RDKit | |
| 1.08 | chempirical lib | |
| Molar Refractivity | 52.55060000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O5.
