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3,5-Dimethoxy-4-Methylbenzoic Acid
CAS: 61040-81-1 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61040-81-1
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
3,5-Dimethoxy-4-Methylbenzoic Acid
Benzoic acid, 3,5-dimethoxy-4-methyl-
p-Toluic acid, 3,5-dimethoxy-
3,5-Dimethoxy-4-methylbenzoic acid
3,5-Dimethoxy-p-toluic acid
Identifiers:
SMILES:
COc1cc(C(=O)O)cc(OC)c1C
InChI:
InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12)
Key Properties
Melting Point
215 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QIBMVRYNEXOCCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxy-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.71042 | RDKit |
| Molar Refractivity | 51.24230000000002 | RDKit |
