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7445-47-8

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Basic Information
CAS No.: 7445-47-8
Name: PENTAERYTHRITOL TETRAHEXANOATE
Article Data: 10
Molecular Structure:
Molecular Structure of 7445-47-8 (PENTAERYTHRITOL TETRAHEXANOATE)
Formula: C29H52O8
Molecular Weight: 528.727
Synonyms: Hexanoicacid, 2,2-bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl ester (9CI);Hexanoicacid, neopentanetetrayl ester (7CI,8CI);Pentaerythritol, tetrahexanoate(6CI,8CI);Hercolube A;Pentaerythritol tetracaproate;Pentaerythrityltetracaproate;3-(hexanoyloxy)-2,2-bis[(hexanoyloxy)methyl]propyl hexanoate (non-preferred name);
Density: 1.522 g/cm3
Boiling Point: 574.4 °C at 760 mmHg
Flash Point: 235.9 °C
Appearance: Yellow liquid
PSA: 105.20000
LogP: 6.46680
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Specification

The Hexanoic acid,1,1'-[2,2-bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester, with the CAS registry number 7445-47-8, is also known as Pentaerythritol Tetrahexanoate. It belongs to the product categories of Fatty Acid Derivatives & Lipids; Glycerols; Miscellaneous Reagents. This chemical's molecular formula is C29H52O8 and molecular weight is 528.72. What's more, its systematic name is 3-(hexanoyloxy)-2,2-bis[(hexanoyloxy)methyl]propyl hexanoate (non-preferred name).

Physical properties of Hexanoic acid,1,1'-[2,2-bis[[(1-oxohexyl)oxy]methyl]-1,3-propanediyl] ester are: (1)ACD/LogP: 6.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.35; (4)ACD/LogD (pH 7.4): 6.35; (5)ACD/BCF (pH 5.5): 39336.76; (6)ACD/BCF (pH 7.4): 39336.76; (7)ACD/KOC (pH 5.5): 67692.45; (8)ACD/KOC (pH 7.4): 67692.45; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 0 Å2; (11)Index of Refraction: 1.619; (12)Molar Refractivity: 75.31 cm3; (13)Molar Volume: 214.4 cm3; (14)Polarizability: 29.85×10-24 cm3; (15)Surface Tension: 46.4 dyne/cm; (16)Density: 1.522 g/cm3; (17)Flash Point: 179.3 °C; (18)Enthalpy of Vaporization: 59.59 kJ/mol; (19)Boiling Point: 373 °C at 760 mmHg; (20)Vapour Pressure: 1.98E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1)c2cccc(Cl)c2
(2)InChI: InChI=1/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H
(3)InChIKey: XGQBSVVYMVILEL-UHFFFAOYAG