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| CAS No.: | 2396-84-1 |
|---|---|
| Name: | ETHYL SORBATE |
| Article Data: | 63 |
| Molecular Structure: | |
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| 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; |
| EINECS: | 219-258-2 |
| Density: | 0.926 g/cm3 |
| Melting Point: | 95-98℃ |
| Boiling Point: | 195.5 °C at 760 mmHg |
| Flash Point: | 69.4 °C |
| Appearance: | clear colorless to yellowish liquid |
| Hazard Symbols: |
 Xi
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| Safety: | 23-24/25 |
| PSA: | 26.30000 |
| LogP: | 1.68180 |
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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.
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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.
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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 |