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2,6-Dihydroxy-4-Methylbenzoic Acid
CAS: 480-67-1 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480-67-1
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
2,6-Dihydroxy-4-Methylbenzoic Acid
Benzoic acid, 2,6-dihydroxy-4-methyl-
γ-Resorcylic acid, 4-methyl-
2,6-Dihydroxy-4-methylbenzoic acid
4-Methyl-γ-resorcylic acid
p-Orsellinic acid
2,6-Dihydroxy-4-methylbenzoate
Identifiers:
SMILES:
Cc1cc(O)c(C(=O)O)c(O)c1
InChI:
InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12)
Key Properties
Melting Point
166-168 °C (decomp)
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(O)C1=C(O)C=C(C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YBZAVRDNSPUMFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C (decomp) | CAS Common Chemistry |
| Name | 2,6-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 |
| Molar Refractivity | 41.467900000000014 | RDKit |
