1,2-Benzenedicarboxylicacid, 1,2-bis(3,5,5-trimethylhexyl) ester (14103-61-8)

The Bis(3,5,5-trimethylhexyl) phthalate with the CAS number 14103-61-8 is also called 1,2-Benzenedicarboxylicacid, 1,2-bis(3,5,5-trimethylhexyl) ester. Both the systematic name and IUPAC name are bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate. Its EINECS registry number is 237-954-4. The molecular formula is C₂₆H₄₂O₄.

The properties of the chemical are: (1)ACD/LogP: 9.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.04; (4)ACD/LogD (pH 7.4): 9.04; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1969981.75; (8)ACD/KOC (pH 7.4): 1969981.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 52.6Ų; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 123.77 cm³; (15)Molar Volume: 430.1 cm³; (16)Polarizability: 49.06×10^-24cm³; (17)Surface Tension: 33.9 dyne/cm; (18)Enthalpy of Vaporization: 72.46 kJ/mol; (19)Vapour Pressure: 9.15×10^-9 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical has risk of impaired fertility and possible risk of harm to the unborn child. Therefore, you should take the following instructions. Firstly, you should not breathe vapour. Then you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(C)CC(C)(C)C)c1ccccc1C(=O)OCCC(C)CC(C)(C)C
(2)InChI: InChI=1/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
(3)InChIKey: GDJOUZYAIHWDCA-UHFFFAOYAY