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Molecule
2,4,5-Trimethoxybenzoic Acid
CAS: 490-64-2 · C10H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 490-64-2
- Molecular Formula
- C10H12O5
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
490-64-2
SMILES
COc1cc(OC)c(C(=O)O)cc1OC
InChI Key
KVZUCOGWKYOPID-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
Names and Synonyms
- 2,4,5-Trimethoxybenzoic Acid Synonym
- Benzoic acid, 2,4,5-trimethoxy- Synonym
- 2,4,5-Trimethoxybenzoic acid Synonym
- Asaronic acid Synonym
- Asarylic acid Synonym
- Calamonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.201 g/mol | RDKit | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KVZUCOGWKYOPID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 2,4,5-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 |
| 64.99 Ų | RDKit | |
| LogP | 1.4105999999999999 | RDKit |
| 1.4106 | RDKit | |
| Molar Refractivity | 53.057300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 212.068473484 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 = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O5.
