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Molecule
3-Hydroxy-4,5-Dimethoxybenzoic Acid
CAS: 1916-08-1 · C9H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1916-08-1
- Molecular Formula
- C9H10O5
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
1916-08-1
SMILES
COc1cc(C(=O)O)cc(O)c1OC
InChI Key
WFIBQVFJXGQICQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
Names and Synonyms
- 3-Hydroxy-4,5-Dimethoxybenzoic Acid Systematic Name
- Benzoic acid, 3-hydroxy-4,5-dimethoxy- Synonym
- Veratric acid, 5-hydroxy- Synonym
- 3-Hydroxy-4,5-dimethoxybenzoic acid Synonym
- Gallic acid, 3,4-dimethyl ether Synonym
- 3,4-Dimethoxy-5-hydroxybenzoic acid Synonym
- 5-Hydroxy-3,4-dimethoxybenzoic acid Synonym
- NSC 19885 Synonym
- 3,4-O-Dimethylgallic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WFIBQVFJXGQICQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4,5-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 1.1076 | RDKit |
| Molar Refractivity | 48.17010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
20
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 = 198.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O5.
