Ethyl 4-pentenoate
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Basic information
- CAS
1968-40-7- Standard SMILES
C=CCCC(=O)OCC- InChIKey
PTVSRINJXWDIKP-UHFFFAOYSA-N- Molecular formula
- C7H12O2
- Average molar mass
- 128.17 g/mol
- Monoisotopic mass
- 128.08372962
Overview
Ethyl 4-pentenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl 4-pentenoate
- IUPAC
- ethyl pent-4-enoate
- English name
- Ethyl 4-pentenoate
- Molecular formula
- C7H12O2
- Molecular weight
- 128.17
Names & synonyms
Ethyl 4-pentenoateEthyl pent-4-enoate4-Pentenoic acid ethyl ester4-Pentenoic acid, ethyl ester4-Ethoxycarbonylbut-1-eneEthyl pent-4-en-1-oateUNII-210UM0F8JP210UM0F8JPFEMA NO. 4360EINECS 217-818-0AI3-37200DTXSID7062089
Show more names
Pent-4-enoic aciethyl allylacetateRARECHEM AL BI 1502Ethyl4-Pentenoate>ethyl pent-4-en-1-oateEthyl 4-pentenoate, 98+%Ethyl pent-4-enoate, 98+%
PTVSRINJXWDIKP-UHFFFAOYSA-ETHYL 4-PENTENOATE [FHFI]RefChem:138791DTXCID0036136InChI=1/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3PTVSRINJXWDIKP-UHFFFAOYSA-N1968-40-7MFCD00036562
Database identifiers
- CAS
1968-40-7- PubChem CID
- 74786
- DTXSID
DTXSID7062089- ChEBI
CHEBI:173494- UNII
- 210UM0F8JP
- EC Number
- 217-818-0
- Nikkaji
- J199.790D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.893-0.903
Solubility
Insoluble in water; soluble in propylene glycol
Soluble (in ethanol)
Boiling Point143-145 °C
Refractive Index1.410-1.420
Physical DescriptionColourless liquid; Green fruity aroma
Physicochemical properties
- Boiling point
- 40 °C · 40°C 25mm
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
Warning
H226 (83.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 4-Pentenoic acid, ethyl ester
4-Pentenoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (83.3%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3272
- hs_code
- 2915390090
- risk_code
- 10-36
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-26-60-43-33-7
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information4-Pentenoic acid, ethyl ester: ACTIVE
Applications
UsesEthyl 4-pentenoate is found in leaf oil of Prunus phaeosticta phaeosticta from Taiwan. It is also used in the preparation of 5-iodomethyl-dihydro-furan-2-one by reacting with iodine.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Ethyl 4-pentenoate is a fatty acid ester.
Related reactions
37 records
Compound notes
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