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

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Name

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

EINECS N/A
CAS No. 84494-72-4 Density 0.914 g/cm3
PSA 26.30000 LogP 7.02740
Solubility N/A Melting Point N/A
Formula C24H36O2 Boiling Point 443.5 °C at 760 mmHg
Molecular Weight 356.549 Flash Point 102.1 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 84494-72-4 (CIS-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID ETHYL ESTER) Hazard Symbols N/A
Synonyms

cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester;

Article Data 8

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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