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Molecule
3,5-Dihydroxybenzoic Acid Methyl Ester
CAS: 2150-44-9 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2150-44-9
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
2150-44-9
SMILES
COC(=O)c1cc(O)cc(O)c1
InChI Key
RNVFYQUEEMZKLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
Names and Synonyms
- 3,5-Dihydroxybenzoic Acid Methyl Ester Synonym
- Benzoic acid, 3,5-dihydroxy-, methyl ester Synonym
- α-Resorcylic acid, methyl ester Synonym
- Methyl 3,5-dihydroxybenzoate Synonym
- 3,5-Dihydroxybenzoic acid methyl ester Synonym
- α-Resorcinol carboxylic acid methyl ester Synonym
- Methyl α-resorcylate Synonym
- NSC 61082 Synonym
- Methyl 3,5-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 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 |
| 0.8844 | RDKit | |
| Molar Refractivity | 41.11110000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
