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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
Alcanplast TOTM
TOTM-D
Adekacizer C 8
ADK Cizer C 8
2-Ethylhexyl trimellitate
Palatinol TOTM
Uniplex 546
TM 150
Eastman TOTM
W 705
Trioctyl 1,2,4-benzenetricarboxylate
T 08
W 700
Codan Set 43.4400
Monocizer W 705
Tris(octyl) trimellitate
Diplast TM/ST
TOTM-NB
Pelemol TOTM
Monocizer W 700
Uniplex 546A
TOTM-I
Plasthall TOTM
Sansocizer TOTM
Reomol OTM
Adekacizer TOTM
Bisoflex TOT
Trioctyl trimellitate
Octyl trimellitate
Nuoplaz 6959
ADK Cizer TOTM
TOTM
Hatcol 200
Monocizer W 710L
Kodaflex TOTM
Tri-2-ethylhexyl trimellitate
Trimex T 08
Morflex 510
Tris(2-ethylhexyl) trimellitate
Staflex TOTM
1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester
1,2,4-Benzenetricarboxylic acid, 1,2,4-tris(2-ethylhexyl) ester
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 8.806200000000006 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 157.20749999999973 | RDKit |
