Back to Search
4-Hydroxy-3,5-Dimethylbenzoic Acid
CAS: 4919-37-3 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4919-37-3
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
4-Hydroxy-3,5-Dimethylbenzoic Acid
Benzoic acid, 4-hydroxy-3,5-dimethyl-
4-Hydroxy-3,5-dimethylbenzoic acid
3,5-Dimethyl-4-hydroxybenzoic acid
2,6-Dimethyl-4-carboxyphenol
NSC 68319
Identifiers:
SMILES:
Cc1cc(C(=O)O)cc(C)c1O
InChI:
InChI=1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)
Key Properties
Melting Point
221-224.5 °C @ Solvent: Water, Ethanol
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OMNHTTWQSSUZHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-224.5 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Hydroxy-3,5-dimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.7072399999999999 | RDKit |
| Molar Refractivity | 44.54010000000002 | RDKit |
