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Trioctyl Trimellitate
CAS: 3319-31-1 | C33H54O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3319-31-1
Molecular Formula:
C33H54O6
Molecular Mass:
546.79 g/mol
Names and Synonyms:
Trioctyl Trimellitate
1,2,4-Benzenetricarboxylic acid, 1,2,4-tris(2-ethylhexyl) ester
1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester
Staflex TOTM
Tris(2-ethylhexyl) trimellitate
Morflex 510
Trimex T 08
Tri-2-ethylhexyl trimellitate
Kodaflex TOTM
Monocizer W 710L
Hatcol 200
TOTM
ADK Cizer TOTM
Nuoplaz 6959
Octyl trimellitate
Trioctyl trimellitate
Bisoflex TOT
Adekacizer TOTM
Reomol OTM
Sansocizer TOTM
Plasthall TOTM
TOTM-I
Uniplex 546A
Monocizer W 700
Pelemol TOTM
TOTM-NB
Diplast TM/ST
Tris(octyl) trimellitate
Monocizer W 705
Codan Set 43.4400
W 700
T 08
Trioctyl 1,2,4-benzenetricarboxylate
W 705
Eastman TOTM
TM 150
Uniplex 546
Palatinol TOTM
2-Ethylhexyl trimellitate
ADK Cizer C 8
Adekacizer C 8
TOTM-D
Alcanplast TOTM
Identifiers:
SMILES:
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
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
Key Properties
Boiling Point
414 °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 | 546.79 g/mol | CAS Common Chemistry |
| 546.7890000000004 g/mol | RDKit | |
| 546.392039448 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 |
| LogP | 8.806200000000006 | RDKit |
| Molar Refractivity | 157.20749999999973 | RDKit |
