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Molecule
2,4,6-Trimethylbenzeneacetic Acid
CAS: 4408-60-0 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4408-60-0
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
4408-60-0
SMILES
Cc1cc(C)c(CC(=O)O)c(C)c1
InChI Key
CQWMQAKKAHTCSC-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
Names and Synonyms
- 2,4,6-Trimethylbenzeneacetic Acid Synonym
- Benzeneacetic acid, 2,4,6-trimethyl- Synonym
- Acetic acid, mesityl- Synonym
- 2,4,6-Trimethylbenzeneacetic acid Synonym
- 2,4,6-Trimethyl-α-toluic acid Synonym
- 2,4,6-Trimethylphenylacetic acid Synonym
- Mesitylacetic acid Synonym
- NSC 11348 Synonym
- 2-(2,4,6-Trimethylphenyl)acetic acid Synonym
- 2-Mesitylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CQWMQAKKAHTCSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-172.5 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2389600000000005 | RDKit |
| 2.239 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.992800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
