Diisooctyl sebacate

The Diisooctyl sebacate, with the CAS registry number 27214-90-0 and EINECS registry number 248-333-2, has the systematic name of bis(6-methylheptyl) decanedioate. It belongs to the following product categories: Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer. And the molecular formula of the chemical is C₂₆H₅₀O₄.

The characteristics of Diisooctyl sebacate are as followings: (1)ACD/LogP: 9.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.86; (4)ACD/LogD (pH 7.4): 9.86; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5489520; (8)ACD/KOC (pH 7.4): 5489520; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 125.97 cm³; (15)Molar Volume: 465.4 cm³; (16)Polarizability: 49.93×10^-24cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 0.916 g/cm³; (19)Flash Point: 189.7 °C; (20)Enthalpy of Vaporization: 68.3 kJ/mol; (21)Boiling Point: 428 °C at 760 mmHg; (22)Vapour Pressure: 1.57E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCCCCC(C)C)CCCCCCCCC(=O)OCCCCCC(C)C
(2)InChI: InChI=1/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3
(3)InChIKey: ZWYAVGUHWPLBGT-UHFFFAOYAY