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Diisooctyl azelaate

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  • Name Diisooctyl azelaate
  • EINECS247-774-8
  • CAS No. 26544-17-2
  • Density0.919 g/cm3
  • PSA52.60000
  • LogP7.23630
  • SolubilityN/A
  • Melting Point55-65 °C
  • FormulaC25H48O4
  • Boiling Point411.6 °C at 760 mmHg
  • Molecular Weight412.65
  • Flash Point184.6 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 26544-17-2 (Diisooctyl azelaate)
  • Hazard SymbolsN/A
  • SynonymsN/A

Diisooctyl azelaate Specification

The Diisooctyl azelaate with the cas number 26544-17-2 is also called Nonanedioic acid,1,9-diisooctyl ester. Both the systematic name and IUPAC name are bis(6-methylheptyl) nonanedioate. Its EINECS registry number is 247-774-8. The molecular formula is C25H48O4. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 9.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.33; (4)ACD/LogD (pH 7.4): 9.33; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2821499.5; (8)ACD/KOC (pH 7.4): 2821499.5; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 121.33 cm3; (15)Molar Volume: 448.9 cm3; (16)Polarizability: 48.1×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Enthalpy of Vaporization: 66.41 kJ/mol; (19)Vapour Pressure: 5.51×10-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCC(C)C)CCCCCCCC(=O)OCCCCCC(C)C
(2)InChI: InChI=1/C25H48O4/c1-22(2)16-10-8-14-20-28-24(26)18-12-6-5-7-13-19-25(27)29-21-15-9-11-17-23(3)4/h22-23H,5-21H2,1-4H3
(3)InChIKey: CYNJQGPDCDNZBL-UHFFFAOYAU

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