Back to Search
Methyl 2,4,6-Trihydroxybenzoate
CAS: 3147-39-5 | C8H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3147-39-5
Molecular Formula:
C8H8O5
Molecular Mass:
184.15 g/mol
Names and Synonyms:
Methyl 2,4,6-Trihydroxybenzoate
Benzoic acid, 2,4,6-trihydroxy-, methyl ester
Methyl 2,4,6-trihydroxybenzoate
ICPD 1
2,4,6-Trihydroxybenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1c(O)cc(O)cc1O
InChI:
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
Key Properties
Melting Point
170-172 °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(OC)C=1C(O)=CC(O)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQDIJIAUYXOCGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | Methyl 2,4,6-trihydroxybenzoate | 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 |
