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Trimethyl 1,3,5-Benzenetricarboxylate
CAS: 2672-58-4 | C12H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2672-58-4
Molecular Formula:
C12H12O6
Molecular Mass:
252.22 g/mol
Names and Synonyms:
Trimethyl 1,3,5-Benzenetricarboxylate
1,3,5-Benzenetricarboxylic acid, 1,3,5-trimethyl ester
1,3,5-Benzenetricarboxylic acid, trimethyl ester
Trimesic acid trimethyl ester
Trimethyl trimesate
Trimethyl 1,3,5-benzenetricarboxylate
1,3,5-Tris(methoxycarbonyl)benzene
1,3,5-Tricarbomethoxybenzene
NSC 61883
1,3,5-Tri(methoxycarbonyl)benzene
1,3,5-Trimethyl benzene-1,3,5-tricarboxylate
Identifiers:
SMILES:
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChI:
InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
Key Properties
Melting Point
143-144 °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 | 252.22 g/mol | CAS Common Chemistry |
| 252.22199999999998 g/mol | RDKit | |
| 252.063388104 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C=C(C1)C(=O)OC)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGCHNYAILFZUPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Trimethyl 1,3,5-benzenetricarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| LogP | 1.0464 | RDKit |
| Molar Refractivity | 60.460500000000025 | RDKit |
