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54845-95-3

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Basic Information
CAS No.: 54845-95-3
Name: 15(S)-HETE
Article Data: 9
Molecular Structure:
Molecular Structure of 54845-95-3 (15(S)-HETE)
Formula: C20H32O3
Molecular Weight: 320.472
Synonyms: 5,8,11,13-Eicosatetraenoicacid, 15-hydroxy-, [S-(E,Z,Z,Z)]-;15(S)-HETE;15(S)-Hydroxy-5Z,8Z,11Z,13E-eicosatetraenoicacid;15(S)-Hydroxyeicosatetraenoic acid;15-HETE;15S-Hydroxy-5,8,11,13-(Z,Z,Z,E)-eicosatetraenoic acid;AL 12959;Icomucret;
Density: 0.984 g/cm3
Boiling Point: 487.7 °C at 760 mmHg
Flash Point: 262.8 °C
Hazard Symbols: FlammableF,IrritantXi
Risk Codes: 11-36/37/38
Safety: 7-16-26-36
Transport Information: UN 1170 3
PSA: 57.53000
LogP: 5.18750
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Specification

The Icomucret, with the CAS registry number 54845-95-3, is also known as (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate. This chemical's molecular formula is C20H32O3 and molecular weight is 320.235145. Its IUPAC name is called (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid. This chemical's classification code is Treatment of dry eye (stimulates glycoprotein secretion).

Physical properties of Icomucret: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.4; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 826.88; (6)ACD/BCF (pH 7.4): 13.2; (7)ACD/KOC (pH 5.5): 2495.2; (8)ACD/KOC (pH 7.4): 39.82; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.513; (13)Molar Refractivity: 97.99 cm3; (14)Molar Volume: 325.6 cm3; (15)Surface Tension: 38.7 dyne/cm; (16)Density: 0.984 g/cm3; (17)Flash Point: 262.8 °C; (18)Enthalpy of Vaporization: 86.83 kJ/mol; (19)Boiling Point: 487.7 °C at 760 mmHg; (20)Vapour Pressure: 1.48E-11 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may catch fire in contact with air which only need brief contact with an ignition source and has a very low flash point or evolve highly flammable gases in contact with water. Besides. this chemical may cause inflammation to the skin or other mucous membranes. It is highly flammable. In addition, it is irritating to eyes, respiratory system and skin. You should keep away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
(2)Isomeric SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
(3)InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
(4)InChIKey: JSFATNQSLKRBCI-VAEKSGALSA-N