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Molecule
4-Hydroxy-3,5-Dimethylbenzoic Acid
CAS: 4919-37-3 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4919-37-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
4919-37-3
SMILES
Cc1cc(C(=O)O)cc(C)c1O
InChI Key
OMNHTTWQSSUZHO-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Hydroxy-3,5-Dimethylbenzoic Acid Systematic Name
- Benzoic acid, 4-hydroxy-3,5-dimethyl- Synonym
- 4-Hydroxy-3,5-dimethylbenzoic acid Synonym
- 3,5-Dimethyl-4-hydroxybenzoic acid Synonym
- 2,6-Dimethyl-4-carboxyphenol Synonym
- NSC 68319 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 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 |
| 1.7072 | RDKit | |
| Molar Refractivity | 44.54010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
