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Molecule
Trioctyl Trimellitate
CAS: 3319-31-1 · C33H54O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3319-31-1
- Molecular Formula
- C33H54O6
- Molecular Mass
- 546.79 g/mol
Identifiers
CAS Registry Number
3319-31-1
SMILES
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
InChI Key
KRADHMIOFJQKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
Names and Synonyms
- Trioctyl Trimellitate Common Name
- 1,2,4-Benzenetricarboxylic acid, 1,2,4-tris(2-ethylhexyl) ester Synonym
- 1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester Synonym
- Staflex TOTM Synonym
- Tris(2-ethylhexyl) trimellitate Synonym
- Morflex 510 Synonym
- Trimex T 08 Synonym
- Tri-2-ethylhexyl trimellitate Synonym
- Kodaflex TOTM Synonym
- Monocizer W 710L Synonym
- Hatcol 200 Synonym
- TOTM Synonym
- ADK Cizer TOTM Synonym
- Nuoplaz 6959 Synonym
- Octyl trimellitate Synonym
- Trioctyl trimellitate Synonym
- Bisoflex TOT Synonym
- Adekacizer TOTM Synonym
- Reomol OTM Synonym
- Sansocizer TOTM Synonym
- Plasthall TOTM Synonym
- TOTM-I Synonym
- Uniplex 546A Synonym
- Monocizer W 700 Synonym
- Pelemol TOTM Synonym
- TOTM-NB Synonym
- Diplast TM/ST Synonym
- Tris(octyl) trimellitate Synonym
- Monocizer W 705 Synonym
- Codan Set 43.4400 Synonym
- W 700 Synonym
- T 08 Synonym
- Trioctyl 1,2,4-benzenetricarboxylate Synonym
- W 705 Synonym
- Eastman TOTM Synonym
- TM 150 Synonym
- Uniplex 546 Synonym
- Palatinol TOTM Synonym
- 2-Ethylhexyl trimellitate Synonym
- ADK Cizer C 8 Synonym
- Adekacizer C 8 Synonym
- TOTM-D Synonym
- Alcanplast TOTM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.79 g/mol | CAS Common Chemistry |
| 546.7890000000004 g/mol | RDKit | |
| 546.789 g/mol | RDKit | |
| Boiling Point | 414 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRADHMIOFJQKEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trioctyl trimellitate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| 78.9 Ų | RDKit | |
| LogP | 8.806200000000006 | RDKit |
| 8.8062 | RDKit | |
| 9.16 | chempirical lib | |
| Molar Refractivity | 157.20749999999973 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 546.392039448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 546.79 g/mol. Edit any field — others recompute live.
