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Molecule
2,4,6-Trimethylbenzoic Acid
CAS: 480-63-7 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-63-7
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
480-63-7
SMILES
Cc1cc(C)c(C(=O)O)c(C)c1
InChI Key
FFFIRKXTFQCCKJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
Names and Synonyms
- 2,4,6-Trimethylbenzoic Acid Synonym
- Benzoic acid, 2,4,6-trimethyl- Synonym
- 2,4,6-Trimethylbenzoic acid Synonym
- β-Isodurylic acid Synonym
- Mesitoic acid Synonym
- Mesitylenecarboxylic acid Synonym
- NSC 1119 Synonym
- NSC 203160 Synonym
- NSC 407983 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.16 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FFFIRKXTFQCCKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.31006 | RDKit |
| 2.3101 | RDKit | |
| Molar Refractivity | 47.61230000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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20
0 ppm
| 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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Quick conversion
MW = 164.20 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
