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2,4,6-Trimethoxybenzoic Acid
CAS: 570-02-5 | C10H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
570-02-5
Molecular Formula:
C10H12O5
Molecular Mass:
212.20 g/mol
Names and Synonyms:
2,4,6-Trimethoxybenzoic Acid
Benzoic acid, 2,4,6-trimethoxy-
2,4,6-Trimethoxybenzoic acid
Identifiers:
SMILES:
COc1cc(OC)c(C(=O)O)c(OC)c1
InChI:
InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)
Key Properties
Melting Point
144-145 °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 | 212.20 g/mol | CAS Common Chemistry |
| 212.201 g/mol | RDKit | |
| 212.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(OC)=CC(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JATAKEDDMQNPOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| LogP | 1.4105999999999999 | RDKit |
| Molar Refractivity | 53.057300000000026 | RDKit |
