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| CAS No.: | 3319-31-1 |
|---|---|
| Name: | Trioctyl trimellitate |
| Molecular Structure: | |
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| Formula: | C33H54O6 |
| Molecular Weight: | 546.788 |
| Synonyms: | 1,2,4-Benzenetricarboxylicacid, tris(2-ethylhexyl) ester (7CI,8CI,9CI);Adekacizer TOTM;Bisoflex TOT;Diplast TM/ST;Kodaflex TOTM;Monocizer W 700;Morflex 510;Octyl trimellitate;Plasthall TOTM;Reomol OTM;Sansocizer TOTM;Staflex TOTM;TOTM;TOTM-I;Tri-2-ethylhexyl trimellitate;Trimex T 08;Tris(2-ethylhexyl) trimellitate;Uniplex 546A; |
| EINECS: | 222-020-0 |
| Density: | 0.992 g/cm3 |
| Melting Point: | 46oC |
| Boiling Point: | 414 °C at 760 mmHg |
| Flash Point: | 238.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | viscous yellow liquid |
| Safety: | 24/25 |
| PSA: | 78.90000 |
| LogP: | 8.80620 |
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| Conditions | Yield |
|---|---|
| With triflic acid on silica-encapsulated superparamagnetic iron oxide nanoparticles In neat (no solvent) at 90℃; for 0.416667h; Catalytic behavior; Time; Reagent/catalyst; Flow reactor; Green chemistry; | 95% |
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In water at 180 - 208℃; for 3h; Reagent/catalyst; Temperature; Inert atmosphere; | 93% |
- 104-76-7
2-Ethylhexyl alcohol
- 2459-10-1
benzene-1,2,4-tricarboxylic acid trimethyl ester
- 3319-31-1
Hatcol 200
| Conditions | Yield |
|---|---|
| With titanium(IV) isopropylate at 220℃; under 760.051 Torr; for 2h; Time; Inert atmosphere; | |
| With titanium(IV) isopropylate at 20 - 220℃; for 2.5h; Inert atmosphere; |
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Consensus Reports
Specification
The IUPAC name of Tri-2-ethylhexyl trimellitate is tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate. With the CAS registry number 3319-31-1, it is also named as 1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester. The product's categories are Trimellitate (Plasticizer); Functional Materials; Plasticizer; Analytical / Chromatography; Ion Sensor Materials; Plasticizer for ISE. It is colorless or yellowish transparent oily liquid which is stable, combustible and incompatible with strong oxidizing agents. When heated to decomposition it emits acrid smoke and irritating vapors. Additionally, this chemical should be sealed in the container and stored in the ventilate and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 12.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.8; (4)ACD/LogD (pH 7.4): 12.8; (5)#H bond acceptors: 6; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 24; (8)Index of Refraction: 1.488; (9)Molar Refractivity: 158.73 cm3; (10)Molar Volume: 550.8 cm3; (11)Polarizability: 62.92×10-24 cm3; (12)Surface Tension: 36 dyne/cm; (13)Enthalpy of Vaporization: 66.69 kJ/mol; (14)Vapour Pressure: 4.6E-07 mmHg at 25°C; (15)Rotatable Bond Count: 24; (16)Exact Mass: 546.392039; (17)MonoIsotopic Mass: 546.392039; (18)Topological Polar Surface Area: 78.9; (19)Heavy Atom Count: 39; (20)Complexity: 677.
Uses of Tri-2-ethylhexyl trimellitate: It is used as plasticizer of PVC products and heat-resistant cable. It is also used for polyvinyl chloride, vinyl chloride copolymers, cellulose nitrate, ethyl butyrate, methyl methacrylate and other plastic.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC(CC)CCCC)c1cc(ccc1C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
2. InChI:InChI=1/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
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 60gm/kg (60000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 46(5), Pg. 87, 1981. |