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Molecule
Triallyl Trimellitate
CAS: 2694-54-4 · C18H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2694-54-4
- Molecular Formula
- C18H18O6
- Molecular Mass
- 330.34 g/mol
Identifiers
CAS Registry Number
2694-54-4
SMILES
C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1
InChI Key
GRPURDFRFHUDSP-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2
Names and Synonyms
- Triallyl Trimellitate Common Name
- 1,2,4-Benzenetricarboxylic acid, 1,2,4-tri-2-propen-1-yl ester Synonym
- 1,2,4-Benzenetricarboxylic acid, triallyl ester Synonym
- 1,2,4-Benzenetricarboxylic acid, tri-2-propenyl ester Synonym
- Triallyl trimellitate Synonym
- Trimellitic acid triallyl ester Synonym
- TRIAM 705 Synonym
- 1,2,4-Triallyl trimellitate Synonym
- TRIAM 750 Synonym
- Triallyl 1,2,4-benzenetricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.34 g/mol | CAS Common Chemistry |
| 330.33600000000007 g/mol | RDKit | |
| 330.336 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1531 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC=C)C1=CC=C(C(=O)OCC=C)C(=C1)C(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GRPURDFRFHUDSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triallyl trimellitate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| 78.9 Ų | RDKit | |
| LogP | 2.7150000000000007 | RDKit |
| 2.715 | RDKit | |
| Molar Refractivity | 87.88050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 330.110338296 g/mol | RDKit |
| Boiling Point | 109-116 °C @ 4.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 330.34 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
