ETHYL SORBATE

This chemical is called Ethyl sorbate, and its systematic name is ethyl (2E,4E)-hexa-2,4-dienoate. With the molecular formula of C₈H₁₂O₂, its CAS registry number is 2396-84-1. Its product category is Aromatic Esters. In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the Ethyl sorbate can be summarised as followings: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.73; (6)ACD/BCF (pH 7.4): 38.73; (7)ACD/KOC (pH 5.5): 476.82; (8)ACD/KOC (pH 7.4): 476.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 41 cm³; (15)Molar Volume: 151.3 cm³; (16)Polarizability: 16.25×10^-24cm³; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 0.926 g/cm³; (19)Flash Point: 69.4 °C; (20)Enthalpy of Vaporization: 43.17 kJ/mol; (21)Boiling Point: 195.5 °C at 760 mmHg; (22)Vapour Pressure: 0.418 mmHg at 25°C.

Production method of this chemical: The Ethyl sorbate could be obtained by the reactant of hex-2-ynoic acid ethyl ester. This reaction needs the reagent of n-Bu₃P, and the solvent of toluene. The yield is 88 %. In addition, this reaction should be taken for 30 hours at the temperature of 110 °C.

Uses of this chemical: The Ethyl sorbate could react with 4,8-dioxa-spiro[2.5]oct-1-ene, and obtain the C₁₄H₂₀O₄. This reaction needs the solvent of neat (no solvent). The yield is 70 %. In addition, this reaction should be taken at the temperature of 35 °C.

When you are using this chemical, please be cautious about it as the following: Do not breathe vapour. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCC)\C=C\C=C\C
2.InChI: InChI=1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
3.InChIKey: OZZYKXXGCOLLLO-TWTPFVCWBY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	5600mg/kg (5600mg/kg)		Comptes Rendus des Seances de l'Academie des Sciences, Serie D: Sciences Naturelles. Vol. 266, Pg. 1080, 1968. Link to PubMed
mouse	LD50	oral	> 8gm/kg (8000mg/kg)		Comptes Rendus des Seances de l'Academie des Sciences, Serie D: Sciences Naturelles. Vol. 266, Pg. 1080, 1968. Link to PubMed