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13-Docosenamide,N-octadecyl-, (13Z)-

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  • Name 13-Docosenamide,N-octadecyl-, (13Z)-
  • EINECS233-226-5
  • CAS No. 10094-45-8
  • Density0.857 g/cm3
  • PSA29.10000
  • LogP14.35290
  • Solubility50μg/L at 20℃
  • Melting Point70℃
  • FormulaC40H79NO
  • Boiling Point671.6 °C at 760 mmHg
  • Molecular Weight590.073
  • Flash Point417.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 10094-45-8 ((Z)-N-octadecyldocos-13-enamide)
  • Hazard SymbolsN/A
  • SynonymsN/A

13-Docosenamide,N-octadecyl-, (13Z)- Specification

The 13-Docosenamide,N-octadecyl-, (13Z)-, with its CAS registry number 10094-45-8, has the systematic name of (13Z)-N-octadecyldocos-13-enamide. And it has the molecular formula of C40H79NO and the molecular weight of 590.06136. When store it, keep it in the cool, dry and well-ventilated place.

The characteristics of 13-Docosenamide,N-octadecyl-, (13Z)- are as follows: (1)ACD/LogP: 18.09; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 18.09; (4)ACD/LogD (pH 7.4): 18.09; (5)ors: 2  #H bond donors: 1; (6)#Freely Rotating Bonds: 36; (7)Polar Surface Area: 20.31 Å2; (8)Index of Refraction: 1.467; (9)Molar Refractivity: 191.04 cm3; (10)Molar Volume: 688.3 cm3; (11)Polarizability: 75.73×10-24cm3; (12)Surface Tension: 32.5 dyne/cm; (13)Density: 0.857 g/cm3; (14)Flash Point: 417.4 °C; (15)Enthalpy of Vaporization: 98.67 kJ/mol; (16)Boiling Point: 671.6 °C at 760 mmHg; (17)Vapour Pressure: 6.68E-18 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCCCCC\C=C/CCCCCCCC
(2)InChI:InChI=1/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17-
(3)InChIKey:FUSNPOOETKRESL-ZPHPHTNEBH
(4)Std. InChI:InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(42)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17-
(5)Std. InChIKey:FUSNPOOETKRESL-ZPHPHTNESA-N

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