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| Name |
Pentaerythritol dibehenate |
EINECS | 269-495-0 |
| CAS No. | 68258-72-0 | Density | 0.93 g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | 3.5μg/L at 20℃ | Melting Point |
N/A |
| Formula | C49H96O6 | Boiling Point | 756.9 °Cat760mmHg |
| Molecular Weight | 781.2829 | Flash Point | 195.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Pentaerythritol dibehenate Chemical Properties
Molecule structure of Pentaerythritol dibehenate (CAS NO.68258-72-0):
.gif)
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
Pentaerythritol dibehenate 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 .
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