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Basic Information
CAS No.: 68258-72-0
Name: 2,2-bis(hydroxymethyl)propane-1,3-diyl didocosanoate
Molecular Structure:
Molecular Structure of 68258-72-0 (2,2-bis(hydroxymethyl)propane-1,3-diyl didocosanoate)
Formula: C49H96O6
Molecular Weight: 781.2829
Synonyms: Docosanoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester;Docosanoic acid, 1,1'-(2,2-bis(hydroxymethyl)-1,3-propanediyl) ester;[2-(docosanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docosanoate;2,2-Bis(hydroxymethyl)propane-1,3-diyl didocosanoate;
EINECS: 269-495-0
Density: 0.93 g/cm3
Boiling Point: 756.9 °Cat760mmHg
Flash Point: 195.8 °C
Solubility: 3.5μg/L at 20℃
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Chemistry

Molecule structure of Pentaerythritol dibehenate (CAS NO.68258-72-0):

IUPAC Name: [2-(Docosanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docosanoate 
Molecular Weight: 781.28294 g/mol
Molecular Formula: C49H96O6 
Density: 0.93 g/cm3 
Boiling Point: 756.9 °C at 760 mmHg 
Flash Point: 195.8 °C
Index of Refraction: 1.473
Molar Refractivity: 235.64 cm3
Molar Volume: 839.3 cm3
Surface Tension: 36.2 dyne/cm 
Enthalpy of Vaporization: 125.79 kJ/mol
Vapour Pressure: 1.92E-26 mmHg at 25 °C
XLogP3-AA: 19.9
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 48
Exact Mass: 780.720691
MonoIsotopic Mass: 780.720691
Topological Polar Surface Area: 93.1
Heavy Atom Count: 55
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI: InChI=1S/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3
InChIKey: WIWNPEDDOAMGGM-UHFFFAOYSA-N
EINECS of Pentaerythritol dibehenate (CAS NO.68258-72-0): 269-495-0

Specification

 Pentaerythritol dibehenate (CAS NO.68258-72-0) is also named as 2,2-Bis(hydroxymethyl)propane-1,3-diyl didocosanoate ; Docosanoic acid, 1,1'-(2,2-bis(hydroxymethyl)-1,3-propanediyl) ester ; Docosanoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester .