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Ethyl sorbate

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Name

Ethyl sorbate

EINECS 219-258-2
CAS No. 2396-84-1 Density 0.926 g/cm3
PSA 26.30000 LogP 1.68180
Solubility N/A Melting Point 95-98℃
Formula C8H12O2 Boiling Point 195.5 °C at 760 mmHg
Molecular Weight 140.182 Flash Point 69.4 °C
Transport Information N/A Appearance clear colorless to yellowish liquid
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2396-84-1 (ETHYL SORBATE) Hazard Symbols IrritantXi
Synonyms

2,4-Hexadienoicacid, ethyl ester, (E,E)-;Sorbic acid, ethyl ester (6CI,7CI,8CI);(E,E)-Ethyl2,4-hexadienoate;Ethyl 2,4-hexadienoate;NSC 8874;

Article Data 63

Ethyl sorbate Specification

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

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