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Molecule
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
Identifiers
CAS Registry Number
2672-58-4
SMILES
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChI Key
RGCHNYAILFZUPL-UHFFFAOYSA-N
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
Names and Synonyms
- Trimethyl 1,3,5-Benzenetricarboxylate Synonym
- 1,3,5-Benzenetricarboxylic acid, 1,3,5-trimethyl ester Synonym
- 1,3,5-Benzenetricarboxylic acid, trimethyl ester Synonym
- Trimesic acid trimethyl ester Synonym
- Trimethyl trimesate Synonym
- Trimethyl 1,3,5-benzenetricarboxylate Synonym
- 1,3,5-Tris(methoxycarbonyl)benzene Synonym
- 1,3,5-Tricarbomethoxybenzene Synonym
- NSC 61883 Synonym
- 1,3,5-Tri(methoxycarbonyl)benzene Synonym
- 1,3,5-Trimethyl benzene-1,3,5-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.22 g/mol | CAS Common Chemistry |
| 252.22199999999998 g/mol | RDKit | |
| 252.222 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 |
| 78.9 Ų | RDKit | |
| LogP | 1.0464 | RDKit |
| 0.97 | chempirical lib | |
| Molar Refractivity | 60.460500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 252.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 252.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O6.
