Back to Search
Molecule
3,5-Dimethylbenzoic Acid
CAS: 499-06-9 · C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 499-06-9
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
499-06-9
SMILES
Cc1cc(C)cc(C(=O)O)c1
InChI Key
UMVOQQDNEYOJOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
Names and Synonyms
- 3,5-Dimethylbenzoic Acid Synonym
- Benzoic acid, 3,5-dimethyl- Synonym
- 3,5-Dimethylbenzoic acid Synonym
- Mesitylenic acid Synonym
- NSC 37562 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UMVOQQDNEYOJOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.1 °C | CAS Common Chemistry |
| Name | 3,5-Dimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.00164 | RDKit |
| 2.0016 | RDKit | |
| Molar Refractivity | 42.87530000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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
Convert
Quick conversion
MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
