Grundinformationen
- Standard-SMILES
CCCCC(=O)OCC- InChIKey
ICMAFTSLXCXHRK-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
Ethyl pentanoate is a fatty acid ester.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl valerate
- IUPAC
- ethyl pentanoate
- Lokaler Name
- Ethylvalerat
- Englischer Name
- Ethyl valerate
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
Ethyl pentanoateETHYL VALERATE539-82-2Pentanoic acid, ethyl esterValeric acid, ethyl esterFEMA No. 2462NSC-886895R258T4P6DTXSID6040161RefChem:139071DTXCID4020161208-726-1
Weitere Namen anzeigen
FEMA 2462AthylvalerianatEthyl valeratValeric acid ePENTANOIC ETHYL
Ethyl n-valerateEthylvaleratePentanoic acid ethyl esterEthyl valerianateValeric Acid Ethyl Estern-Valeric acid ethyl esterMFCD00009479Amylmetacresol EP Impurity H
Datenbank-Bezeichner
- CAS
539-82-2- PubChem CID
- 10882
- DTXSID
DTXSID6040161- ChEMBL
CHEMBL47483- ChEBI
CHEBI:89771- UNII
- 95R258T4P6
- EC Number
- 208-726-1
- Nikkaji
- J43.250D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 79
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Ethyl valerate) -> IFRA transparency List
LogP2.3
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.870-0.875
Flavoring AgentsEU Flavoring substances
Solubility
2.21 mg/mL at 25 °C
Slightly soluble in ethanol, insoluble in water
(in ethanol)
Boiling Point
144.00 to 145.00 °C. @ 760.00 mm Hg
145 °C
Melting Point-91.2 °C
Refractive Index1.399-1.404
Physical Description
Liquid
Colourless to pale yellow liquid
Physikochemische Eigenschaften
- Schmelzpunkt
- -92 · -92--90°C
- Siedepunkt
- 144 · 144-145 °C (lit.)
- Dichte
- 0.875 g/mL · 0.875 g/mL at 25 °C (lit.)
- Dampfdruck
- 3 · 3-27.3hPa at 20-50℃
- FEMA
- 2462 · 2462 | ETHYL VALERATE
- Brechungsindex
- 20 · n20/D 1.401(lit.)
- Flammpunkt
- 102 °F · 102 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 2.23 g/l · 2.23g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. sweet fruity apple pineapple green tropical
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 1 % · 1%(V)
- Odor Threshold
- 0.00011 ppm · 0.00011ppm
- Wasserlöslichkeit
- 2.226 g/L · 2.226g/L(temperature not stated)
- JECFA Number
- 30 · 30
- Merck
- 14 · 14,9904
- BRN
- 1744680 · 1744680
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.7 · 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
- 2.3 at · 2.3 at 22℃ and pH7
- CAS Datenbank
- 539 · 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 und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Pentanoic acid, ethyl ester
Status: Active Update: 12-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26506
Pentanoic acid ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156090
- risk_code
- 10
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
- Selbstentzündungstemperatur
- 400°C
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in apples, bananas, guava, strawberry, cheeses, rum, whiskey, cider, sherry, grape wines, cocoa, coffee, honey and passion fruit, apricot, guava fruit and pineapple.
VerwendenEthyl valerate has wide applications in the areas of food, pharmaceuticals and cosmetics industries.
Darstellung
synthetischeBy refluxing valeric acid and ethyl alcohol in the presence of concentrated H2SO4.
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