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Docosanoic acid,triacontyl ester

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Name

Docosanoic acid,triacontyl ester

EINECS N/A
CAS No. 80252-39-7 Density 0.855 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C52H104O2 Boiling Point 698.4 °C at 760 mmHg
Molecular Weight 761.381 Flash Point 393.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 80252-39-7 (triacontyl docosanoate) Hazard Symbols N/A
Synonyms

Triacontanyldocosanoate;

 

Docosanoic acid,triacontyl ester 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

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