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Basic Information
CAS No.: 4826-87-3
Name: 2-ethyl-2-[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate
Molecular Structure:
Molecular Structure of 4826-87-3 (2-ethyl-2-[[(1-oxooctyl)oxy]methyl]-1,3-propanediyl dioctanoate)
Formula: C30H56O6
Molecular Weight: 512.771
Synonyms: Trimethylolpropane tricaprylate;
EINECS: 225-404-6
Density: 0.96 g/cm3
Boiling Point: 564.896 °C at 760 mmHg
Flash Point: 231.094 °C
PSA: 78.90000
LogP: 8.09390
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Specification

The 2-Ethyl-2-(((1-oxooctyl)oxy)methyl)-1,3-propanediyl dioctanoate, with the CAS registry number 4826-87-3, is also known as Trimethylolpropane tricaprylate. Its EINECS number is 225-404-6. This chemical's molecular formula is C30H56O6 and molecular weight is 512.76. What's more, its systematic name is 2,2-Bis[(octanoyloxy)methyl]butyl octanoate. 

Physical properties of 2-Ethyl-2-(((1-oxooctyl)oxy)methyl)-1,3-propanediyl dioctanoate are: (1)ACD/LogP: 10.475; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.48; (4)ACD/LogD (pH 7.4): 10.48; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 28; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 146.325 cm3; (15)Molar Volume: 534.232 cm3; (16)Polarizability: 58.008×10-24cm3; (17)Surface Tension: 34.5 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 231.094 °C; (20)Enthalpy of Vaporization: 84.861 kJ/mol; (21)Boiling Point: 564.896 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(COC(=O)CCCCCCC)(CC)COC(=O)CCCCCCC)CCCCCCC
(2)Std. InChI: InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3
(3)Std. InChIKey: HFWHTGSLDKKCMD-UHFFFAOYSA-N