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2,6-Dimethoxybenzoic Acid
CAS: 1466-76-8 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1466-76-8
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
2,6-Dimethoxybenzoic Acid
Benzoic acid, 2,6-dimethoxy-
2,6-Dimethoxybenzoic acid
NSC 28591
Identifiers:
SMILES:
COc1cccc(OC)c1C(=O)O
InChI:
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Key Properties
Melting Point
186 °C (decomp)
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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MBIZFBDREVRUHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C (decomp) | CAS Common Chemistry |
| Name | 2,6-Dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.402 | RDKit |
| Molar Refractivity | 46.50530000000002 | RDKit |
