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2694-54-4

Basic Information
CAS No.: 2694-54-4
Name: 1,2,4-Benzenetricarboxylicacid, 1,2,4-tri-2-propen-1-yl ester
Molecular Structure:
Molecular Structure of 2694-54-4 (1,2,4-Benzenetricarboxylicacid, 1,2,4-tri-2-propen-1-yl ester)
Formula: C18H18O6
Molecular Weight: 330.34
Synonyms: 1,2,4-Benzenetricarboxylicacid, tri-2-propenyl ester (9CI);1,2,4-Benzenetricarboxylic acid, triallylester (7CI,8CI);1,2,4-Triallyl trimellitate;TRIAM 705;TRIAM 750;Triallyl1,2,4-benzenetricarboxylate;Triallyl trimellitate;Trimellitic acid triallylester;
EINECS: 220-264-2
Density: 1.149 g/cm3
Melting Point:
Boiling Point: 438.1 °C at 760 mmHg
Flash Point: 191.3 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38-36/37
Safety: 26-36/37/39-36-23
Transport Information:
PSA: 78.90000
LogP: 2.71500
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Specification

The IUPAC name of Triallyl trimellitate is tris(prop-2-enyl) benzene-1,2,4-tricarboxylate. With the CAS registry number 2694-54-4, it is also named as 1,2,4-Benzenetricarboxylic acid, tri-2-propenyl ester. The product's other registry number is 114050-55-4. In addition, its molecular formula is C18H18O6 and molecular weight is 330.34.

The other characteristics of Triallyl trimellitate can be summarized as: (1)EINECS: 220-264-2; (2)ACD/LogP: 4.67; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.67; (5)ACD/LogD (pH 7.4): 4.67; (6)ACD/BCF (pH 5.5): 2096.77; (7)ACD/BCF (pH 7.4): 2096.77; (8)ACD/KOC (pH 5.5): 8301.62; (9)ACD/KOC (pH 7.4): 8301.62; (10)#H bond acceptors: 6; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 12; (13)Polar Surface Area: 78.9 Å2; (14)Index of Refraction: 1.528; (15)Molar Refractivity: 88.54 cm3; (16)Molar Volume: 287.4 cm3; (17)Polarizability: 35.1×10-24cm3; (18)Surface Tension: 41 dyne/cm; (19)Density: 1.149 g/cm3; (20)Flash Point: 191.3 °C; (21)Enthalpy of Vaporization: 69.49 kJ/mol; (22)Boiling Point: 438.1 °C at 760 mmHg; (23)Vapour Pressure: 7.07E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please do not breathe vapour. And in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC\C=C)c1cc(ccc1C(=O)OC\C=C)C(=O)OC\C=C
(2)InChI: InChI=1/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2
(3)InChIKey: GRPURDFRFHUDSP-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2
(5)Std. InChIKey: GRPURDFRFHUDSP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2400mg/kg (2400mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(11), Pg. 51, 1985.