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Docosanoic acid, docosyl ester

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  • Name Docosanoic acid, docosyl ester
  • EINECS241-646-5
  • CAS No. 17671-27-1
  • Density0.856 g/cm3
  • PSA26.30000
  • LogP16.17340
  • SolubilityN/A
  • Melting Point75 °C
  • FormulaC44H88O2
  • Boiling Point627.1 °C at 760 mmHg
  • Molecular Weight649.182
  • Flash Point347.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 17671-27-1 (BEHENYL BEHENATE)
  • Hazard SymbolsN/A
  • SynonymsN/A

Docosanoic acid, docosyl ester Specification

This chemical is called Docosanoic acid, docosyl ester, and its CAS registry number is 17671-27-1. With the molecular formula of C44H88O2, its molecular weight is 649.17. Additionally, it should be stored at -20 °C. 

Other characteristics of the Docosanoic acid, docosyl ester can be summarised as followings: (1)ACD/LogP: 21.96; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 21.96; (4)ACD/LogD (pH 7.4): 21.96; (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: 42; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 207.66 cm3; (15)Molar Volume: 758.3 cm3; (16)Polarizability: 82.32×10-24cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.856 g/cm3; (19)Flash Point: 347.4 °C; (20)Enthalpy of Vaporization: 92.82 kJ/mol; (21)Boiling Point: 627.1 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
2.InChI: InChI=1/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
3.InChIKey: NJIMZDGGLTUCPX-UHFFFAOYAL

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