Basic information
- CAS
2396-83-0- Standard SMILES
CCC=CCC(=O)OCC- InChIKey
VTSFIPHRNAESED-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
ethyl 3-hexenoate has been reported in Opuntia ficus-indica and Mangifera indica with data available.
Names & identifiers
- Preferred name
- Ethyl-3-hexanoate
- IUPAC
- ethyl hex-3-enoate
- English name
- Ethyl 3-hexenoate
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
Ethyl-3-hexanoateSCHEMBL148959AKOS025243662DB-264962NS00083218NS00126122Q27159729ethyl hex-3-enoateETHYL TRANS-3-HEXENOATEFEMA 3342Fema no. 3342Einecs 219-257-7
Show more names
ETHYL 3 HEXANOATEETHYL 3-HEXENOATEETHYL T3 HEXENOATEEthyl hydrosorbateEthyl3-hexenoate,98%
Database identifiers
- CAS
2396-83-0- PubChem CID
- 61312
- DTXSID
DTXSID2062377
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Melting point
- -65.52 °C · -65.52°C (estimate)
- Boiling point
- 63 · 63-64 °C12 mm Hg(lit.)
- Density
- 0.896 g/mL · 0.896 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.426(lit.)
- FEMA
- 3342 · 3342 | ETHYL 3-HEXENOATE
- FLAVIS Number
- 9.191 · 09.191 | Ethyl hex-3-enoate
- Flash point
- 139 °F · 139 °F
- storage temp.
- Sealed in dry,Room Temperature
- Odor
- 100 % · at 100.00 %. fruity pineapple green tart candy metallic tropical rhubarb weedy cheesy
- Appearance
- Colorless to light yellow Liquid
- Odor Type
- fruity
- biological source
- synthetic
- JECFA Number
- 335 · 335
- Major Application
- flavors and fragrances
- InChI
- 1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29161900
- risk_code
- 36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
OccurrenceReported found in pineapple, melon, beer, passion fruit juice, quince, plumcot, prickly pear and kiwifruit.
Usesflavors and fragrances
General DescriptionEthyl trans-3-hexenoate is an ester. It was evaluated as aroma volatile in the GC effluents of cashew apple water phase phase.
Preparation methods
PreparationFrom3-hexenoic acid and dicyclohexylcarbodimide; by fungalfermentation (20°C) of 3-hexenoic acid using Saccharomyces cerevisiae; from trialkylboranes and ethyl-4-bromocrotonate in the presence of 2,6-di-tert-butyl-phenoxide; by pyrolysis of acetates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers102 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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