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14103-61-8

Basic Information
CAS No.: 14103-61-8
Name: BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE
Molecular Structure:
Molecular Structure of 14103-61-8 (BIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE)
Formula: C26H42O4
Molecular Weight: 418.617
Synonyms: 1,2-Benzenedicarboxylicacid, bis(3,5,5-trimethylhexyl) ester (9CI);Phthalic acid, bis(3,5,5-trimethylhexyl)ester (6CI,7CI,8CI);1-Hexanol, 3,5,5-trimethyl-, phthalate (2:1) (8CI);Bis(3,5,5-trimethylhexyl) phthalate;Di-3,5,5-trimethylhexyl phthalate;Phthalic acid di(3,5,5-trimethylhexyl) ester;
EINECS: 237-954-4
Density: 0.973 g/cm3
Boiling Point: 463.3 °C at 760 mmHg
Flash Point: 214.9 °C
Risk Codes: 62-63
Safety: 23-36/37
PSA: 52.60000
LogP: 6.92500
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    1,2-Benzenedicarboxylicacid, 1,2-bis(3,5,5-trimethylhexyl) ester

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  • CSR1608-1816

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    CSR1608-1816

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Specification

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: 52.6Å2; (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