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Molecule
Methyl Gallate
CAS: 99-24-1 · C8H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-24-1
- Molecular Formula
- C8H8O5
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
99-24-1
SMILES
COC(=O)c1cc(O)c(O)c(O)c1
InChI Key
FBSFWRHWHYMIOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
Names and Synonyms
- Methyl Gallate Common Name
- Gallic acid, methyl ester Synonym
- Methyl gallate Synonym
- 3,4,5-Trihydroxybenzoic acid methyl ester Synonym
- Methyl 3,4,5-trihydroxybenzoate Synonym
- NSC 363001 Synonym
- Gallincin Synonym
- Benzoic acid, 3,4,5-trihydroxy-, methyl ester 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBSFWRHWHYMIOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261.5 °C | CAS Common Chemistry |
| Name | Methyl gallate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 0.5899999999999996 | RDKit |
| 0.59 | RDKit | |
| Molar Refractivity | 42.77590000000002 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
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.
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.
