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3,5-Dihydroxybenzoic Acid Methyl Ester
CAS: 2150-44-9 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2150-44-9
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
3,5-Dihydroxybenzoic Acid Methyl Ester
Benzoic acid, 3,5-dihydroxy-, methyl ester
α-Resorcylic acid, methyl ester
Methyl 3,5-dihydroxybenzoate
3,5-Dihydroxybenzoic acid methyl ester
α-Resorcinol carboxylic acid methyl ester
Methyl α-resorcylate
NSC 61082
Methyl 3,5-hydroxybenzoate
Identifiers:
SMILES:
COC(=O)c1cc(O)cc(O)c1
InChI:
InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
Key Properties
Melting Point
163-165 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNVFYQUEEMZKLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | 3,5-Dihydroxybenzoic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.8843999999999999 | RDKit |
| Molar Refractivity | 41.11110000000002 | RDKit |
