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146-50-9

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Basic Information
CAS No.: 146-50-9
Name: BIS(4-METHYL-2-PENTYL)PHTHALATE
Molecular Structure:
Molecular Structure of 146-50-9 (BIS(4-METHYL-2-PENTYL)PHTHALATE)
Formula: C20H30O4
Molecular Weight: 334.456
Synonyms: Diisohexylphthalate;
Density: 1.01 g/cm3
Boiling Point: 341.5 °C at 760 mmHg
Flash Point: 180 °C
PSA: 52.60000
LogP: 4.87260
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Specification

This chemical is called 1,2-Benzenedicarboxylicacid, diisohexyl ester, and its IUPAC name is bis(4-methylpentyl) benzene-1,2-dicarboxylate. With the molecular formula of C20H30O4, its molecular weight is 334.45. The CAS registry number of this chemical is 146-50-9.

Other characteristics of the 1,2-Benzenedicarboxylicacid, diisohexyl ester can be summarised as followings: (1)ACD/LogP: 6.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.58; (4)ACD/LogD (pH 7.4): 6.58; (5)ACD/BCF (pH 5.5): 59299.01; (6)ACD/BCF (pH 7.4): 59299.01; (7)ACD/KOC (pH 5.5): 90809.01; (8)ACD/KOC (pH 7.4): 90809.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 96.04 cm3; (15)Molar Volume: 331 cm3; (16)Polarizability: 38.07×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 180 °C; (20)Enthalpy of Vaporization: 58.52 kJ/mol; (21)Boiling Point: 341.5 °C at 760 mmHg; (22)Vapour Pressure: 8.01E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCC(C)C)c1ccccc1C(=O)OCCCC(C)C
2.InChI: InChI=1/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
3.InChIKey: ALEROMXYYSQFLX-UHFFFAOYAF