Grundinformationen
- Standard-SMILES
CCOC(=O)CCC(C)=O- InChIKey
GMEONFUTDYJSNV-UHFFFAOYSA-N- Summenformel
- C7H12O3
- Durchschnittliche Molmasse
- 144,17 g/mol
- Monoisotopische Masse
- 144,07864424
Überblick
Ethyl levulinate is an oxo carboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl levulinate
- IUPAC
- ethyl 4-oxopentanoate
- Lokaler Name
- Ethyl-4-oxovalerat
- Englischer Name
- Ethyl levulinate
- Summenformel
- C7H12O3
- Molmasse
- 144.17
Namen und Synonyme
ETHYL LEVULINATEEthyl 4-oxopentanoate539-88-8Ethyl 4-ketovalerateEthyl 4-oxovalerateLevulinic acid, ethyl esterPentanoic acid, 4-oxo-, ethyl esterEthyl acetylpropanoateFEMA No. 2442DTXSID80470587BU24CSS2GNSC-24876
Weitere Namen anzeigen
ELAFEMA 24424-oxo-pentanoicaciethylesterPentanoicacid,4-oxo-,ethylesterinateethyllevulate
DTXCID6027058RefChem:138978208-728-2Ethyl levulateEthyl laevulinateEthyl 3-acetylpropionateEthyl ketovalerateethyllevulinate
Datenbank-Bezeichner
- CAS
539-88-8- PubChem CID
- 10883
- DTXSID
DTXSID8047058- ChEMBL
CHEMBL3182933- ChEBI
CHEBI:169371- UNII
- 7BU24CSS2G
- EC Number
- 208-728-2
- Nikkaji
- J1.595D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,1
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 129
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl levulinate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.009-1.014
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water and alcohol
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
93.00 to 94.00 °C. @ 18.00 mm Hg
93-94 °C (18 mm Hg); 105 °C (24 mm Hg)
Melting Point< 25 °C
Refractive Index1.420-1.425
Physical Description
Solid
colourless to pale yellow liquid with apple odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 25 °C · <25 °C
- Siedepunkt
- 93 · 93-94 °C/18 mmHg (lit.)
- Dichte
- 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
- Dampfdruck
- 11 Pa · 11Pa at 25℃
- FEMA
- 2442 · 2442 | ETHYL LEVULINATE
- Brechungsindex
- 20 · n20/D 1.422(lit.)
- Flammpunkt
- 195 °F · 195 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 2 O: · H2O: freely soluble
- Aggregatzustand
- Liquid
- Farbe
- Clear yellow
- Wichte
- 1.01 · 1.01
- Geruch (Odor)
- 100 % · at 100.00 %. sweet fruity floral berry green pineapple rhubarb
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Soluble in water.
- Merck
- 14 · 14,3819
- JECFA Number
- 607 · 607
- BRN
- 507641 · 507641
- Dielectric constant
- 12 · 12.0(21℃)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - EMOLLIENTPERFUMINGSOLVENT
- InChI
- 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
- InChIKey
- GMEONFUTDYJSNV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCC(C)=O
- LogP
- 0.324 at · 0.324 at 20℃
- Oberflächenspannung
- 33.25 mN/m · 33.25mN/m at 293.15K
- CAS Datenbank
- 539 · 539-88-8(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Pentanoic acid, 4-oxo-, ethyl ester(539-88-8)
- EPA chemische Informationen
- 4 · Pentanoic acid, 4-oxo-, ethyl ester (539-88-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 90% (1583 of 1758) of all reports.
Not Classified
Aggregated GHS information provided per 1758 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Pentanoic acid, 4-oxo-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23920
Ethyl levulinate: Does not have an individual approval but may be used under an appropriate group standard
EPA Safer ChemicalChemical: Ethyl levulinate
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29183000
- RTECS-Nr.
- OI1700000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
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, 4-oxo-, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in white bread, roasted onion, wheat bread, cognac, malt whiskey, grape wines, cocoa, bilberry wine, Bourbon vanilla and cherimoya (Annona cheremolia Mill.).
VerwendenEthyl levulinate is used to develop a preparative HPLC method to preserve wine aromas and isolates fruity characteristics of red wine aroma extracts
Darstellung
synthetischeUsually obtained by direct esterification of levulinic acid with ethanol and H2SO4 in benzene or in toluene; also in the presence of HCI in ethanol; other methods starting from glucose, fructose and others are of less importance.
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