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Methyl 4-Methoxysalicylate
CAS: 5446-02-6 | C9H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5446-02-6
Molecular Formula:
C9H10O4
Molecular Mass:
182.17 g/mol
Names and Synonyms:
Methyl 4-Methoxysalicylate
Benzoic acid, 2-hydroxy-4-methoxy-, methyl ester
p-Anisic acid, 2-hydroxy-, methyl ester
Methyl 2-hydroxy-4-methoxybenzoate
Methyl 4-methoxysalicylate
2-Hydroxy-4-methoxybenzoic acid methyl ester
NSC 17154
Methyl 4-methoxy-2-hydroxybenzoate
Identifiers:
SMILES:
COC(=O)c1ccc(OC)cc1O
InChI:
InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3
Key Properties
Melting Point
49 °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 | 182.17 g/mol | CAS Common Chemistry |
| 182.17499999999998 g/mol | RDKit | |
| 182.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(OC)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZICRWXFGZCVTBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Methyl 4-methoxysalicylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.1874 | RDKit |
| Molar Refractivity | 45.99830000000002 | RDKit |
