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2,4,6-Trimethylbenzeneacetic Acid
CAS: 4408-60-0 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4408-60-0
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzeneacetic Acid
Benzeneacetic acid, 2,4,6-trimethyl-
Acetic acid, mesityl-
2,4,6-Trimethylbenzeneacetic acid
2,4,6-Trimethyl-α-toluic acid
2,4,6-Trimethylphenylacetic acid
Mesitylacetic acid
NSC 11348
2-(2,4,6-Trimethylphenyl)acetic acid
2-Mesitylacetic acid
Identifiers:
SMILES:
Cc1cc(C)c(CC(=O)O)c(C)c1
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)
Key Properties
Melting Point
172-172.5 °C
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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 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 |
| Molar Refractivity | 51.992800000000024 | RDKit |
