Back to Search
Methyl Gallate
CAS: 99-24-1 | C8H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-24-1
Molecular Formula:
C8H8O5
Molecular Mass:
184.15 g/mol
Names and Synonyms:
Methyl Gallate
Gallic acid, methyl ester
Methyl gallate
3,4,5-Trihydroxybenzoic acid methyl ester
Methyl 3,4,5-trihydroxybenzoate
NSC 363001
Gallincin
Benzoic acid, 3,4,5-trihydroxy-, methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
Key Properties
Melting Point
261.5 °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 | |
| 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 |
| LogP | 0.5899999999999996 | RDKit |
| Molar Refractivity | 42.77590000000002 | RDKit |
