CAS No.84494-72-4,CIS-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	84494-72-4
Name:	CIS-4,7,10,13,16,19-DOCOSAHEXAENOIC ACID ETHYL ESTER
Article Data:	8
Cas Database

Formula:	C₂₄H₃₆O₂
Molecular Weight:	356.549
Synonyms:	cis-4,7,10,13,16,19-Docosahexaenoic acid ethyl ester;
Density:	0.914 g/cm³
Boiling Point:	443.5 °C at 760 mmHg
Flash Point:	102.1 °C
Safety:	24/25
PSA:	26.30000
LogP:	7.02740

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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