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6916-74-1

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Basic Information
CAS No.: 6916-74-1
Name: BEHENIN
Molecular Structure:
Molecular Structure of 6916-74-1 (BEHENIN)
Formula: C25H50O4
Molecular Weight: 414.6621
Synonyms: Glycerol, 1-docosanoyl-;Behenin;
Density: 0.942 g/cm3
Boiling Point: 525.8 °C at 760 mmHg
Flash Point: 161.3 °C
PSA: 66.76000
LogP: 6.70470
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Specification

The Docosanoic acid,2,3-dihydroxypropyl ester, with the CAS registry number 6916-74-1, is also known as Glycerol, 1-docosanoyl- and Behenin. This chemical's molecular formula is C25H50O4 and molecular weight is 414.6621. What's more, its systematic name is called 2,3-Dihydroxypropyl docosanoate.

Physical properties about Docosanoic acid,2,3-dihydroxypropyl ester are: (1)ACD/LogP: 9.35; (2)#of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 26; (6)Polar Surface Area: 44.76 Å2; (7)Index of Refraction: 1.469; (8)Molar Refractivity: 122.67 cm3; (9)Molar Volume: 440 cm3; (10)Surface Tension: 36.5 dyne/cm; (11)Density: 0.942 g/cm3; (12)Flash Point: 161.3 °C; (13)Enthalpy of Vaporization: 92.05 kJ/mol; (14)Boiling Point: 525.8 °C at 760 mmHg; (15)Vapour Pressure: 2.97E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(O)CO)CCCCCCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
(3) InChIKey: OKMWKBLSFKFYGZ-UHFFFAOYAW