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4,7,10,13,16,19-Docosahexaenoicacid, ethyl ester

  • Name 4,7,10,13,16,19-Docosahexaenoicacid, ethyl ester
  • EINECSN/A
  • CAS No. 84494-72-4
  • Density0.914 g/cm3
  • PSA26.30000
  • LogP7.02740
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC24H36O2
  • Boiling Point443.5 °C at 760 mmHg
  • Molecular Weight356.549
  • Flash Point102.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 84494-72-4 (CIS-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID ETHYL ESTER)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data8

4,7,10,13,16,19-Docosahexaenoicacid, ethyl ester Specification

The 4,7,10,13,16,19-Docosahexaenoicacid, ethyl ester, with the CAS registry number 84494-72-4, is also known as cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester. This chemical's molecular formula is C24H36O2 and molecular weight is 356.5414. What's more, both its IUPAC name and systematic name are the same which is called Ethyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate. When you are dealing with this chemical, you should avoid contacting with skin and eyes. It should be kept in a cool and dry place.

Physical properties about 4,7,10,13,16,19-Docosahexaenoicacid, ethyl ester are: (1) ACD/LogP: 7.77; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 7.77; (4) ACD/LogD (pH 7.4): 7.77; (5) ACD/BCF (pH 5.5): 474454.09; (6) ACD/BCF (pH 7.4): 474454.09; (7) ACD/KOC (pH 5.5): 402338.75; (8) ACD/KOC (pH 7.4): 402338.75; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 16; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.503; (14) Molar Refractivity: 115.35 cm3; (15) Molar Volume: 389.8 cm3; (16) Surface Tension: 33 dyne/cm; (17) Density: 0.914 g/cm3; (18) Flash Point: 102.1 °C; (19) Enthalpy of Vaporization: 70.12 kJ/mol; (20) Boiling Point: 443.5 °C at 760 mmHg; (21) Vapour Pressure: 4.6E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
(2) InChI: InChI=1/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+,21-20+
(3) InChIKey: ITNKVODZACVXDS-YATCGRJWBV

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