Ethyl 4-pentenoate

HCID 74786CAS 1968-40-7
Substructure searchFind similar structures

Basic information

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 properties

XLogP
1.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
9

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 · 2 items

Insoluble in water; soluble in propylene glycol

Soluble (in ethanol)

Boiling Point143-145 °C

Physicochemical properties

Boiling point
40 °C · 40°C 25mm
Density
0 · 0,9 g/cm3
refractive index
1.417 · 1.4170
FEMA
4360 · 4360 | ETHYL 4-PENTENOATE
Flash point
37 °C · 37°C
storage temp.
2 · Storage temp. 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 2 items

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
29153900
risk_code
10-36
Signal word
Warning
Symbol(GHS)
GHS02

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: Ethyl 4-pentenoate is a fatty acid ester.

Related reactions

37 records
New reaction record

Linked notes

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Ethyl 4-pentenoate (HCID 74786)｜Huagongshe