TRIOCTYLDODECYL CITRATE

The 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-tris(2-octyldodecyl) ester, with the CAS registry number of 126121-35-5, is also known as Tris(2-octyldodecyl) citrate. Its molecular formula is C₆₆H₁₂₈O₇ and molecular weight is 1033.7183. What's more, its systematic name is Tris(2-octyldodecyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Physical properties about the 1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-tris(2-octyldodecyl) ester are: (1)ACD/LogP: 29.63; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 29.63; (4)ACD/LogD (pH 7.4): 29.63; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 63; (12)Polar Surface Area: 99.13 Å²; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 314.51 cm³; (15)Molar Volume: 1127.1 cm³; (16)Surface Tension: 34.7 dyne/cm; (17)Density: 0.917 g/cm³; (18)Flash Point: 209.9 °C; (19)Enthalpy of Vaporization: 145.82 kJ/mol; (20)Boiling Point: 883.3 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CC(O)(CC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC)OCC(CCCCCCCC)CCCCCCCCCC
(2) InChI: InChI=1/C66H128O7/c1-7-13-19-25-31-34-40-46-51-60(49-43-37-28-22-16-10-4)57-71-63(67)55-66(70,65(69)73-59-62(53-45-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3)56-64(68)72-58-61(50-44-38-29-23-17-11-5)52-47-41-35-32-26-20-14-8-2/h60-62,70H,7-59H2,1-6H3
(3) InChIKey: BIEMOBPNIWQLMF-UHFFFAOYAJ