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1,2,4-Benzenetricarboxylicacid, 1,2,4-tris(2-ethylhexyl) ester (3319-31-1)

Identification
Name:1,2,4-Benzenetricarboxylicacid, 1,2,4-tris(2-ethylhexyl) ester
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;
CAS:3319-31-1
EINECS: 222-020-0
Molecular Formula: C33H54O6
Molecular Weight: 546.78
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
Molecular Structure: (C33H54O6) 1,2,4-Benzenetricarboxylicacid, tris(2-ethylhexyl) ester (7CI,8CI,9CI);Adekacizer TOTM;Bisoflex TOT;...
Properties
Transport:DC2080000
Flash Point: 238.3°C
Boiling Point: 414 ºC
Density:0.98
Stability:Stable. Combustible. Incompatible with strong oxidizing agents.
Refractive index:1.485-1.487
Solubility:Insoluble in water
Appearance:Colorless or yellowish transparent oily liquid
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.

Report:

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.

Flash Point: 238.3°C
Storage Temperature: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Color: Yellow oily liquid
Usage:Plasticizer.
Safety Data
 

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