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80252-39-7

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Basic Information
CAS No.: 80252-39-7
Name: triacontyl docosanoate
Molecular Structure:
Molecular Structure of 80252-39-7 (triacontyl docosanoate)
Formula: C52H104O2
Molecular Weight: 761.381
Synonyms: Triacontanyldocosanoate;
Density: 0.855 g/cm3
Boiling Point: 698.4 °C at 760 mmHg
Flash Point: 393.4 °C
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Specification

The Docosanoic acid,triacontyl ester, with the CAS registry number 80252-39-7, is also known as Triacontanyldocosanoate. This chemical's molecular formula is C52H104O2 and molecular weight is 761.381. What's more, both its IUPAC name and systematic name are the same which is called Triacontyl docosanoate.

Physical properties about Docosanoic acid,triacontyl ester are: (1)ACD/LogP: 26.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 26.21; (4)ACD/LogD (pH 7.4): 26.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 50; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 244.73 cm3; (15)Molar Volume: 890.3 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 0.855 g/cm3; (18)Flash Point: 393.4 °C; (19)Enthalpy of Vaporization: 102.26 kJ/mol; (20)Boiling Point: 698.4 °C at 760 mmHg; (21)Vapour Pressure: 2.35E-19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3
(3) InChIKey: HGUFFVLRURPLNF-UHFFFAOYAC