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4-Methoxy-3,5-Dimethylbenzoic Acid
CAS: 21553-46-8 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21553-46-8
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
4-Methoxy-3,5-Dimethylbenzoic Acid
Benzoic acid, 4-methoxy-3,5-dimethyl-
p-Anisic acid, 3,5-dimethyl-
4-Methoxy-3,5-dimethylbenzoic acid
3,5-Dimethyl-4-methoxybenzoic acid
3,5-Dimethyl-p-anisic acid
Identifiers:
SMILES:
COc1c(C)cc(C(=O)O)cc1C
InChI:
InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
Key Properties
Melting Point
192-193 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(OC)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WXVQURJGDUNJCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | 4-Methoxy-3,5-dimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.01024 | RDKit |
| Molar Refractivity | 49.427300000000024 | RDKit |
