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5238-22-2

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Basic Information
CAS No.: 5238-22-2
Name: SUBERIC ACID DI(2-ETHYLHEXYL) ESTER
Molecular Structure:
Molecular Structure of 5238-22-2 (SUBERIC ACID DI(2-ETHYLHEXYL) ESTER)
Formula: C24H46O4
Molecular Weight: 398.62
Synonyms: Octanedioicacid, bis(2-ethylhexyl) ester (9CI);Suberic acid, bis(2-ethylhexyl) ester(7CI,8CI);Bis(2-ethylhexyl) suberate;Di(2-ethylhexyl) suberate;
Density: 0.921g/cm3
Boiling Point: 405.8 °C at 760 mmHg
Flash Point: 179.5 °C
PSA: 52.60000
LogP: 6.84620
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Specification

The Octanedioic acid,1,8-bis(2-ethylhexyl) ester, with CAS registry number 5238-22-2, has the systematic name of bis(2-ethylhexyl) octanedioate. Besides this, it is also called Suberic acid di(2-ethylhexyl) ester. And the chemical formula of this chemical is C24H46O4. 

Physical properties of Octanedioic acid,1,8-bis(2-ethylhexyl) ester: (1)ACD/LogP: 8.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.79; (4)ACD/LogD (pH 7.4): 8.79; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1450192.25; (8)ACD/KOC (pH 7.4): 1450192.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 116.7 cm3; (15)Molar Volume: 432.4 cm3; (16)Polarizability: 46.26×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 0.921 g/cm3; (19)Flash Point: 179.5 °C; (20)Enthalpy of Vaporization: 65.74 kJ/mol; (21)Boiling Point: 405.8 °C at 760 mmHg; (22)Vapour Pressure: 8.54E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(CC)CCCC)CCCCCCC(=O)OCC(CCCC)CC
(2)InChI: InChI=1/C24H46O4/c1-5-9-15-21(7-3)19-27-23(25)17-13-11-12-14-18-24(26)28-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3
(3)InChIKey: FTALILOVQKMLBH-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C24H46O4/c1-5-9-15-21(7-3)19-27-23(25)17-13-11-12-14-18-24(26)28-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3
(5)Std. InChIKey: FTALILOVQKMLBH-UHFFFAOYSA-N