Ethylvalerat

ETHYL PENTANOATE · FEMA 2462 · PENTANOIC ACID ETHYL ESTER · Athylvalerianat · ETHYL N-VALERATE · Ethyl valerianate · Ethyl valerat · ETHYL VALERATE

https://huagongshe.com/de/chemical/10882

Identifikatoren & physikalische Daten

CAS No.	539-82-2
Summenformel	C7H14O2
Durchschnittliche Molmasse	130,18 g/mol
Monoisotopische Masse	130,09937969 g/mol
SMILES	CCCCC(=O)OCC
InChIKey	ICMAFTSLXCXHRK-UHFFFAOYSA-N
PubChem CID	10882
ChEMBL	CHEMBL47483
ChEBI	CHEBI:89771
EC No.	208-726-1
DTXSID	DTXSID6040161
Lokaler Name	Ethylvalerat

Chemische & physikalische Eigenschaften

XLogP	1,9
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	5
Schwere Atome	9
Formalladung	0
Komplexität	79
Lipide	Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials Properties	Chemical diffusion
Duftstoffe	Fragrance Ingredient (Ethyl valerate) -> IFRA transparency List
LogP (Verteilungskoeffizient)	2.3
Lebensmittelzusatzstoffe	FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte	0.870-0.8750.875 g/mL at 25 °C (lit.)
Aromastoffe	EU Flavoring substances
Löslichkeit	2.21 mg/mL at 25 °CSlightly soluble in ethanol, insoluble in water(in ethanol)2.23g/l2.226g/L(temperature not stated)
Siedepunkt	144.00 to 145.00 °C. @ 760.00 mm Hg145 °C144-145 °C (lit.)
Schmelzpunkt	-91.2 °C-92--90°C
Brechungsindex	1.399-1.404n20/D 1.401(lit.)
Physical Description	LiquidColourless to pale yellow liquid
Dampfdruck	3-27.3hPa at 20-50℃
FEMA	2462 \| ETHYL VALERATE
Flammpunkt	102 °F
Lagerbedingungen	Store below +30°C.
Aggregatzustand	Liquid
Farbe	Clear colorless
Geruch	at 10.00 % in dipropylene glycol. sweet fruity apple pineapple green tropical
Geruchsart	fruity
Biologische Quelle	synthetic
Explosionsgrenze	1%(V)
Geruchsschwelle	0.00011ppm
JECFA Number	30
Merck	14,9904
BRN	1744680
Henry-Konstante	2.3×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
Dielektrizitätskonstante	4.7(18℃)
Kosmetik-Inhaltsstoffe Funktionen	PERFUMING
InChI	1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
InChIKey	ICMAFTSLXCXHRK-UHFFFAOYSA-N
SMILES	CCCCC(=O)OCC
LogP (Verteilungskoeffizient)	2.3 at 22℃ and pH7
CAS Datenbank	539-82-2(CAS DataBase Reference)
NIST chemische Informationen	Pentanoic acid, ethyl ester(539-82-2)
EPA chemische Informationen	Pentanoic acid, ethyl ester (539-82-2)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1662 reports by companies from 4 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: Pentanoic acid, ethyl esterStatus: Active Update: 12-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26506Pentanoic acid ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - Pentanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and Categories	Flam. Liq. 3 (100%)
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 3272 3/PG 3
Zollcode	29156090
R-Sätze (R)	10
Sicherheitshinweise (S)	16
Gefahrenklasse	3Flam. Liq. 3
Verpackungsgruppe	III
Lagerklasse	3 - Flammable liquids
Selbstentzündungstemperatur	400°C

Anwendungen & Verwendung

Occurrence

Reported found in apples, bananas, guava, strawberry, cheeses, rum, whiskey, cider, sherry, grape wines, cocoa, coffee, honey and passion fruit, apricot, guava fruit and pineapple.

Verwenden

Ethyl valerate has wide applications in the areas of food, pharmaceuticals and cosmetics industries.

Herstellung & Synthese

synthetische

By refluxing valeric acid and ethyl alcohol in the presence of concentrated H2SO4.