CAS No.84494-70-2,EICOSAPENTAENOIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	84494-70-2
Name:	EICOSAPENTAENOIC ACID ETHYL ESTER
Article Data:	5

Formula:	C₂₂H₃₄O₂
Molecular Weight:	330.511
Synonyms:	Ethyl5,8,11,14,17-eicosapentaenoate;Ethyl eicosapentaenoate;
Density:	0.909 g/cm³
Boiling Point:	417 °C at 760 mmHg
Flash Point:	103.1 °C
PSA:	26.30000
LogP:	6.47120

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Specification

The 5,8,11,14,17-Eicosapentaenoicacid, ethyl ester, with the CAS registry number 84494-70-2, is also known as Eicosapentaenoic acid ethyl ester. It belongs to the product category of Fatty Acids Ethyl Ester - Unlabeled. This chemical's molecular formula is C₂₂H₃₄O₂ and molecular weight is 330.5. What's more, both its IUPAC name and systematic name are the same which is called Ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate. The classification code is Drug / Therapeutic Agent.

Physical properties about 5,8,11,14,17-Eicosapentaenoicacid, ethyl ester are: (1) ACD/LogP: 7.32; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 7.32; (4) ACD/LogD (pH 7.4): 7.32; (5) ACD/BCF (pH 5.5): 214288.52; (6) ACD/BCF (pH 7.4): 214288.52; (7) ACD/KOC (pH 5.5): 227774.11; (8) ACD/KOC (pH 7.4): 227774.11; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 15; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.495; (14) Molar Refractivity: 106.03 cm³; (15) Molar Volume: 363.2 cm³; (16) Surface Tension: 32.6 dyne/cm; (17) Density: 0.909 g/cm³; (18) Flash Point: 103.1 °C; (19) Enthalpy of Vaporization: 67.04 kJ/mol; (20) Boiling Point: 417 °C at 760 mmHg; (21) Vapour Pressure: 3.65E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
(2) InChI: InChI=1/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+
(3) InChIKey: SSQPWTVBQMWLSZ-LRKAYDMABL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 20gm/kg (20000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.
mouse	LD50	oral	> 20gm/kg (20000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.
mouse	LD50	subcutaneous	> 20gm/kg (20000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.
rat	LD50	intraperitoneal	15gm/kg (15000mg/kg)	LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA GASTROINTESTINAL: OTHER CHANGES	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.
rat	LD50	oral	> 20gm/kg (20000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.
rat	LD50	subcutaneous	> 20gm/kg (20000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989.