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3-Hydroxy-4,5-Dimethoxybenzoic Acid
CAS: 1916-08-1 | C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1916-08-1
Molecular Formula:
C9H10O5
Molecular Mass:
198.17 g/mol
Names and Synonyms:
3-Hydroxy-4,5-Dimethoxybenzoic Acid
Benzoic acid, 3-hydroxy-4,5-dimethoxy-
Veratric acid, 5-hydroxy-
3-Hydroxy-4,5-dimethoxybenzoic acid
Gallic acid, 3,4-dimethyl ether
3,4-Dimethoxy-5-hydroxybenzoic acid
5-Hydroxy-3,4-dimethoxybenzoic acid
NSC 19885
3,4-O-Dimethylgallic acid
Identifiers:
SMILES:
COc1cc(C(=O)O)cc(O)c1OC
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)
Key Properties
Melting Point
194-195 °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 | 198.17 g/mol | CAS Common Chemistry |
| 198.17399999999998 g/mol | RDKit | |
| 198.05282342 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 |
| LogP | 1.1076 | RDKit |
| Molar Refractivity | 48.17010000000002 | RDKit |
