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Molecule
3,5-Dihydroxy-4-Methylbenzoic Acid
CAS: 28026-96-2 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28026-96-2
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
28026-96-2
SMILES
Cc1c(O)cc(C(=O)O)cc1O
InChI Key
KMRRXSZDSGYLCD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12)
Names and Synonyms
- 3,5-Dihydroxy-4-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3,5-dihydroxy-4-methyl- Synonym
- α-Resorcylic acid, 4-methyl- Synonym
- 3,5-Dihydroxy-4-methylbenzoic acid Synonym
- 2-Methyl-5-carboxyresorcinol Synonym
- 3,5-Dihydroxy-p-toluic acid Synonym
- 4-Methyl-3,5-dihydroxybenzoic acid 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(O)C1=CC(O)=C(C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KMRRXSZDSGYLCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 3,5-Dihydroxy-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.1044199999999997 | RDKit |
| 1.1044 | RDKit | |
| Molar Refractivity | 41.467900000000014 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...
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200 ppm
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| 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.
