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Molecule
Methyl 2,4,6-Trihydroxybenzoate
CAS: 3147-39-5 · C8H8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3147-39-5
- Molecular Formula
- C8H8O5
- Molecular Mass
- 184.15 g/mol
Identifiers
CAS Registry Number
3147-39-5
SMILES
COC(=O)c1c(O)cc(O)cc1O
InChI Key
AQDIJIAUYXOCGX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3
Names and Synonyms
- Methyl 2,4,6-Trihydroxybenzoate Synonym
- Benzoic acid, 2,4,6-trihydroxy-, methyl ester Synonym
- Methyl 2,4,6-trihydroxybenzoate Synonym
- ICPD 1 Synonym
- 2,4,6-Trihydroxybenzoic acid 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 | |
| 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 |
| 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.
