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4654-18-6

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Basic Information
CAS No.: 4654-18-6
Name: Dioctyl benzene-1,3-dicarboxylate
Article Data: 7
Molecular Structure:
Molecular Structure of 4654-18-6 (Dioctyl benzene-1,3-dicarboxylate)
Formula: C24H38O4
Molecular Weight: 390.563
Synonyms: Di-n-octylisophthalate;1,3-Benzenedicarboxylic acid, dioctyl ester;Dioctyl isophthalate;
Density: 0.985 g/cm3
Boiling Point: 423.2 °C at 760 mmHg
Flash Point: 226.2 °C
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Specification

The IUPAC name of this chemical is Dioctyl benzene-1,3-dicarboxylate. With the CAS registry number 4654-18-6, it is also named as di-n-octylisophthalate. In addition, the molecular formula is C24H38O4 and the molecular weight is 390.56. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 9.89; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 18; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.49; (8)Molar Refractivity: 114.65 cm3; (9)Molar Volume: 396.3 cm3; (10)Polarizability: 45.45 ×10-24cm3; (11)Surface Tension: 36.4 dyne/cm; (12)Density: 0.985 g/cm3; (13)Flash Point: 226.2 °C; (14)Enthalpy of Vaporization: 67.75 kJ/mol; (15)Boiling Point: 423.2 °C at 760 mmHg; (16)Vapour Pressure: 2.27E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)c1cccc(C(=O)OCCCCCCCC)c1
(2)Std. InChI: InChI=1S/C24H38O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2/h15-17,20H,3-14,18-19H2,1-2H3
(3)Std. InChIKey: LERGDXJITDVDBZ-UHFFFAOYSA-N