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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 Weight:
546.7890000000004 g/mol
Names and Synonyms:
Trioctyl Trimellitate
Common Name
Alcanplast TOTM
Synonym
TOTM-D
Synonym
Adekacizer C 8
Synonym
ADK Cizer C 8
Synonym
2-Ethylhexyl trimellitate
Synonym
Palatinol TOTM
Synonym
Uniplex 546
Synonym
TM 150
Synonym
Eastman TOTM
Synonym
W 705
Synonym
Trioctyl 1,2,4-benzenetricarboxylate
Synonym
T 08
Synonym
W 700
Synonym
Codan Set 43.4400
Synonym
Monocizer W 705
Synonym
Tris(octyl) trimellitate
Synonym
Diplast TM/ST
Synonym
TOTM-NB
Synonym
Pelemol TOTM
Synonym
Monocizer W 700
Synonym
Uniplex 546A
Synonym
TOTM-I
Synonym
Plasthall TOTM
Synonym
Sansocizer TOTM
Synonym
Reomol OTM
Synonym
Adekacizer TOTM
Synonym
Bisoflex TOT
Synonym
Trioctyl trimellitate
Synonym
Octyl trimellitate
Synonym
Nuoplaz 6959
Synonym
ADK Cizer TOTM
Synonym
TOTM
Synonym
Hatcol 200
Synonym
Monocizer W 710L
Synonym
Kodaflex TOTM
Synonym
Tri-2-ethylhexyl trimellitate
Synonym
Trimex T 08
Synonym
Morflex 510
Synonym
Tris(2-ethylhexyl) trimellitate
Synonym
Staflex TOTM
Synonym
1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester
Synonym
1,2,4-Benzenetricarboxylic acid, 1,2,4-tris(2-ethylhexyl) ester
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 546.7890000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 546.392039448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 39 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 21 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 8.806200000000006 | RDKit |
| molecular_mass | 546.79 g/mol | Legacy Database |
| cas-boiling-point | 414 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC(CC)CCCC)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)OCC(CC)CCCC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=KRADHMIOFJQKEZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Trioctyl trimellitate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 157.20749999999973 | RDKit |