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3-O-Methylgallic Acid
CAS: 3934-84-7 | C8H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3934-84-7
Molecular Formula:
C8H8O5
Molecular Mass:
184.15 g/mol
Names and Synonyms:
3-O-Methylgallic Acid
Benzoic acid, 3,4-dihydroxy-5-methoxy-
Protocatechuic acid, 5-methoxy-
3,4-Dihydroxy-5-methoxybenzoic acid
3-Methoxygallic acid
4,5-Dihydroxy-m-anisic acid
3-O-Methylgallic acid
4,5-Dihydroxy-3-methoxybenzoic acid
3-Methoxy-4,5-dihydroxybenzoic acid
5-Methoxygallic acid
5-Hydroxyvanillic acid
Gallic acid 3-methyl ether
Identifiers:
SMILES:
COc1cc(C(=O)O)cc(O)c1O
InChI:
InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)
Key Properties
Melting Point
220 °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 | 184.15 g/mol | CAS Common Chemistry |
| 184.147 g/mol | RDKit | |
| 184.037173356 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 3-O-Methylgallic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 0.8045999999999998 | RDKit |
| Molar Refractivity | 43.28290000000001 | RDKit |
