Ethylpent-4-en-1-oat

Ethyl 4-pentenoate

HCID 74786CAS 1968-40-7

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Grundinformationen

Standard-SMILES: C=CCCC(=O)OCC
InChIKey: PTVSRINJXWDIKP-UHFFFAOYSA-N
Summenformel: C7H12O2
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,08372962

Überblick

Ethyl 4-pentenoate is a fatty acid ester.

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-pentenoate
IUPAC: ethyl pent-4-enoate
Lokaler Name: Ethylpent-4-en-1-oat
Englischer Name: ETHYL 4-PENTENOATE
Summenformel: C7H12O2
Molmasse: 128.17

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 1968-40-7
PubChem CID: 74786
DTXSID: DTXSID7062089
ChEBI: CHEBI:173494
UNII: 210UM0F8JP
EC Number: 217-818-0
Nikkaji: J199.790D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 97,1

Experimentelle und physikochemische Eigenschaften

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 Einträge

Insoluble in water; soluble in propylene glycol

Soluble (in ethanol)

Boiling Point143-145 °C

Physikochemische Eigenschaften

Siedepunkt: 40 °C · 40°C 25mm
Dichte: 0 · 0,9 g/cm3
Brechungsindex: 1.417 · 1.4170
FEMA: 4360 · 4360 | ETHYL 4-PENTENOATE
Flammpunkt: 37 °C · 37°C
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Geruch (Odor): 100 % · at 100.00 %. warm green herbal fruity caramel
Geruchsart: ethereal
Wasserlöslichkeit: Miscible with alcohol. Immiscible with water.
JECFA Number: 1618 · 1618
BRN: 1751643 · 1751643
LogP: 1.99 · 1.99
CAS Datenbank: 1968 · 1968-40-7(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Pentenoic acid, ethyl ester (1968-40-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 3272
hs_code: 29153900
risk_code: 10-36
safety_code: 16-26-60-43-33-7
hazard_class: 3
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 3 Einträge

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

Anwendungen

VerwendenEthyl 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.