Ethyl hexa-2,4-dienoate
Basic information
- CAS
2396-84-1- Standard SMILES
CC=CC=CC(=O)OCC- InChIKey
OZZYKXXGCOLLLO-UHFFFAOYSA-N- Molecular formula
- C8H12O2
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.08372962
Names & identifiers
- Preferred name
- Ethyl hexa-2,4-dienoate
- IUPAC
- ethyl hexa-2,4-dienoate
- English name
- Ethyl sorbate
- Molecular formula
- C8H12O2
- Molecular weight
- 140.18
Names & synonyms
RefChem:596205DTXCID60811619DTXSID20862920ethyl hexa-2,4-dienoateNOCAS_862920ETHYL HEXADIENOATEHexa-2,4-dienoic acid ethyl esterSCHEMBL345936SCHEMBL3867194SCHEMBL9446896SCHEMBL96306765941-48-0
Show more names
FEMA 24592,4-Hexadienoic acid ethyl esterNSC 8874ETHYL DENATEEthyl sorbateEthylsorbate,98%Ethyl sorbate,99%Ethyl sorbate 98%Ethyl Sorbate >ETHYL HEXADIENOATE
AKOS017265621DB-046306NS00018671
Database identifiers
- CAS
2396-84-1- PubChem CID
- 16970
- EC Number
- 219-258-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 95 · 95-98℃
- Boiling point
- 76 °C/14 · 76 °C/14 mmHg
- Density
- 0.94 · 0.94
- FEMA
- 2459 · 2459 | ETHYL SORBATE
- refractive index
- 1.49 · 1.49
- FLAVIS Number
- 9.194 · 09.194 | Ethyl (E,E)-hexa-2,4-dienoic acid
- Flash point
- 86 °C · 86 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in alcohol.
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Odor
- 100 % · at 100.00 %. warm fruity anise licorice ether
- Odor Type
- fruity
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.6% (283 of 284) of all reports.
Not Classified
Aggregated GHS information provided per 284 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- WG2143000
- hs_code
- 29161900
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Applications
OccurrenceReported found in cognac, white wine, special wine, botrytised wine, grape wine, starfruit, pawpaw and prickly pear (Opuntia ficus-indica).
UsesThe addition of chlorine and bromine to ethyl sorbate (la) gave 1, 2-and 1, a-dihalo products derived from attack of the halogen. Chlorination of la under ionic conditions proceeds through a tightly bridged chloronium ion intermediate.
UsesEthyl Sorbate is a synthetic flavoring agent that is a moderately sta- ble, light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in flavors such as pineapple, papaya, and passion fruit with applications in ice cream, beverages, candy, and baked goods at 6–18 ppm. it is also termed ethyl-2,4-hexadienoate.
General DescriptionEthyl sorbate is an active compound for electroantennographic detection.
Preparation methods
PreparationBy reacting gaseous HCl with a solution of sorbic acid in ethyl alcohol, or by direct esterification by reaction of sorbyl chloride with absolute ethyl alcohol.
Additional notes
DefinitionChEBI: Ethyl sorbate is a fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of ethanol. It has a role as a metabolite. It is functionally related to a sorbic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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