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Basic Information

Molecular Structure:
CAS No.:	54397-83-0
Name:	12(S)-HETE
Article Data:	11

Formula:	C₂₀H₃₂O₃
Molecular Weight:	320.472
Synonyms:	5,8,10,14-Eicosatetraenoicacid, 12-hydroxy-, [S-(E,Z,Z,Z)]-;(5Z,8Z,10E,12S,14Z)-12-Hydroxy-5,8,10,14-eicosatetraenoicacid;12(S)-HETE;12(S)-Hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid;12-Hydroxy-5,8,10,14-eicosatetraenoic acid;12-Hydroxyeicosatetraenoicacid;12-L-Hydroxy-5,8,10,14-eicosatetraenoic acid;12S-Hydroxy-5,8,10,14-(Z,Z,E,Z)-eicosatetraenoicacid;12-Epi-12-deacetoxyaplysillin;12(S)-Hydroxyeicosatetraenoic acid;
EINECS:	200-578-6
Density:	0.984 g/cm³
Boiling Point:	487.7 °C at 760 mmHg
Flash Point:	262.8 °C
Hazard Symbols:	F,Xi
Risk Codes:	11-36/37/38
Safety:	7-16-26-36
PSA:	57.53000
LogP:	5.18750

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Specification

The 5,8,10,14-Eicosatetraenoicacid, 12-hydroxy-, (5Z,8Z,10E,12S,14Z)-, with the CAS registry number 54397-83-0, is also known as 12(S)-Hydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoic acid. This chemical's molecular formula is C₂₀H₃₂O₃ and molecular weight is 320.47. What's more, its systematic name is (5Z,8Z,10E,12S,14Z)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid. The product should be sealed and stored at the temperature of -20 °C, and the storing container needs to be tightly closed and kept away from sources of ignition.

Physical properties of 5,8,10,14-Eicosatetraenoicacid, 12-hydroxy-, (5Z,8Z,10E,12S,14Z)- are: (1)ACD/LogP: 5.45; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.63; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 1229.37; (6)ACD/BCF (pH 7.4): 19.61; (7)ACD/KOC (pH 5.5): 3309.26; (8)ACD/KOC (pH 7.4): 52.79; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 97.99 cm³; (15)Molar Volume: 325.6 cm³; (16)Polarizability: 38.84×10^-24cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 0.984 g/cm³; (19)Flash Point: 262.8 °C; (20)Enthalpy of Vaporization: 86.83 kJ/mol; (21)Boiling Point: 487.7 °C at 760 mmHg; (22)Vapour Pressure: 1.48E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by (S)-12-Hydroxy-5,8,14-cis-10-trans-eicosatetraen-carbonsaeure-methylester at the ambient temperature. This reaction will need reagent LiOH and solvents 1,2-dimethoxy-ethane, water. The yield is about 95%.

5,8,10,14-Eicosatetraenoicacid, 12-hydroxy-, (5Z,8Z,10E,12S,14Z)- can be prepared by (S)-12-Hydroxy-5,8,14-cis-10-trans-eicosatetraen-carbonsaeure-methylester at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)CCC\C=C/C/C=C\C=C\[C@@H](O)C\C=C/CCCCC
(2)InChI: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
(3)InChIKey: ZNHVWPKMFKADKW-LQWMCKPYSA-N