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Molecule
3-O-Methylgallic Acid
CAS: 3934-84-7 · C8H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3934-84-7
- Molecular Formula
- C8H8O5
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
3934-84-7
SMILES
COc1cc(C(=O)O)cc(O)c1O
InChI Key
KWCCUYSXAYTNKA-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-O-Methylgallic Acid Synonym
- Benzoic acid, 3,4-dihydroxy-5-methoxy- Synonym
- Protocatechuic acid, 5-methoxy- Synonym
- 3,4-Dihydroxy-5-methoxybenzoic acid Synonym
- 3-Methoxygallic acid Synonym
- 4,5-Dihydroxy-m-anisic acid Synonym
- 3-O-Methylgallic acid Synonym
- 4,5-Dihydroxy-3-methoxybenzoic acid Synonym
- 3-Methoxy-4,5-dihydroxybenzoic acid Synonym
- 5-Methoxygallic acid Synonym
- 5-Hydroxyvanillic acid Synonym
- Gallic acid 3-methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.15 g/mol | CAS Common Chemistry |
| 184.147 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 |
| 86.99 Ų | RDKit | |
| LogP | 0.8045999999999998 | RDKit |
| 0.8046 | RDKit | |
| Molar Refractivity | 43.28290000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 184.037173356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 184.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O5.
