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80445-66-5

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Basic Information
CAS No.: 80445-66-5
Name: LEUKOTRIENE B5
Molecular Structure:
Molecular Structure of 80445-66-5 (LEUKOTRIENE B5)
Formula: C20H30O4
Molecular Weight: 334.456
Synonyms: 17,18-Dehydro-LTB4;5,12-DiHEPE;LTB5;Leukotriene B5;
Density: 1.054 g/cm3
Boiling Point: 538.7 °C at 760 mmHg
Flash Point: 293.7 °C
Hazard Symbols: FlammableF,IrritantXi
Risk Codes: 11-36/37/38
Safety: 16-26-36
Transport Information: UN 1170 3
PSA: 77.76000
LogP: 3.93430
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Specification

The 6,8,10,14,17-Eicosapentaenoicacid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z,17Z)-, with the CAS registry number 80445-66-5, is also known as 5S,12S-Dihydroxy-6Z,8E,14Z,17Z-eicosapentanenoic acid. This chemical's molecular formula is C20H30O4 and molecular weight is 334.45. What's more, its systematic name is called (5S,6Z,8E,10E,12R,14Z,17Z)-5,12-Dihydroxyicosa-6,8,10,14,17-pentaenoic acid.

Physical properties about 6,8,10,14,17-Eicosapentaenoicacid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z,17Z)- are: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 35.98; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 250.44; (8)ACD/KOC (pH 7.4): 3.95; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 99.54 cm3; (15)Molar Volume: 317.1 cm3; (16)Surface Tension: 43.3 dyne/cm; (17)Density: 1.054 g/cm3; (18)Flash Point: 293.7 °C; (19)Enthalpy of Vaporization: 93.83 kJ/mol; (20)Boiling Point: 538.7 °C at 760 mmHg; (21)Vapour Pressure: 7.47E-14 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. What's more, you should keep away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C\C=C/C\C=C/CC
(2) InChI: InChI=1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
(3) InChIKey: BISQPGCQOHLHQK-HDNPQISLBC