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2,4,5-Trimethylbenzoic Acid
CAS: 528-90-5 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
528-90-5
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
2,4,5-Trimethylbenzoic Acid
Benzoic acid, 2,4,5-trimethyl-
2,4,5-Trimethylbenzoic acid
Durylic acid
NSC 147400
Identifiers:
SMILES:
Cc1cc(C)c(C(=O)O)cc1C
InChI:
InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
Key Properties
Boiling Point
193-206 °C @ Press: 33 Torr
CAS Common Chemistry
Melting Point
148-149 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 193-206 °C @ Press: 33 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QENJZWZWAWWESF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | 2,4,5-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 |
| Molar Refractivity | 47.61230000000002 | RDKit |
