Ethyl levulinate
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Ethyl levulinate
structure -
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CAS No:
539-88-8
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Formula:
C7H12O3
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Chemical Name:
Ethyl levulinate
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Synonyms:
Pentanoic acid,4-oxo-,ethyl ester;Levulinic acid,ethyl ester;Ethyl laevulinate;Ethyl 4-oxopentanoate;Ethyl 4-oxovalerate;Ethyl 3-acetylpropionate;Ethyl 4-ketovalerate;Ethyl levulinate;4-Oxopentanoic acid ethyl ester;NSC 24876;NSC 8863;1790637-12-5
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CAS No:
Description
clear yellowish liquid Ethyl levulinate has an ethereal, fruity, green, sweet, pineapple, apple, rhubarb odor.
Ethyl levulinate is a compound that is produced through the esterification of Levulinic acid and has the potential to be used as an octane booster for gasoline and a hybrid biodiesel fuel. Ethyl levulinate is also used as food flavouring.
Solid|colourless to pale yellow liquid with apple odour
Ethyl levulinate is an oxo carboxylic acid.
Ethyl levulinate Basic Attributes
144.16800
144.17
208-728-2
7BU24CSS2G
24876|8863
DTXSID8047058
29183000
Characteristics
43.37000
0.1
Solid
1.0168 g/cm3 @ Temp: 16.200009765625 °C
<25 °C
205.8 °C
90ºC
1.421-1.423
Soluble in water.
0.21 mmHg
Safety Information
NONH for all modes of transport
2
R36/37/38
S24/25
OI1700000
Xi
S24/25
Not Classified
Ethyl levulinate Use and Manufacturing
Ethyl levulinate is a compound that is produced through the esterification of Levulinic acid and has the potential to be used as an octane booster for gasoline and a hybrid biodiesel fuel. Ethyl levulinate is also used as food flavouring.
< 25,000 lb
Pentanoic acid, 4-oxo-, ethyl ester: ACTIVE
EPA Safer Chemical Functional Use Classes -> Solvents|Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents
Analysis Methods
| Name | Column Shape | Active Phase(℃) | Retention index | Temperature Control | Method | Comments | Reference |
|---|---|---|---|---|---|---|---|
| Van Den Dool and Kratz RI, polar column, temperature ramp | Capillary | ZB-Wax | 1607. | temperature ramp | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min | Ledauphin, J.Saint-Clair, J.-F.Lablanquie, O.Guichard, H.Founier, N.Guichard, E.Barillier, D.Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometryJ. Agric. Food Chem.2004, 52, 16, 5124-5134. | |
| Van Den Dool and Kratz RI, polar column, temperature ramp | Capillary | DB-Wax | 1610. | temperature ramp | 30. m/0.32 mm/0.25 μm, 6. K/min; Tstart: 50. C; Tend: 190. C | Shu, C.-K.Lawrence, B.M.Formation of 4-alkoxy-γ-valerolactones from levulinic acid and alcohols during storage at room temperatureJ. Agric. Food Chem.1995, 43, 3, 782-784. | |
| Van Den Dool and Kratz RI, polar column, temperature ramp | Capillary | DB-1 | 1023. | temperature ramp | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C | Flath, R.A.Matsumoto, K.E.Binder, R.G.Cunningham, R.T.Mon, T.R.Effect of pH on the volatiles of hydrolyzed protein insect baitsJ. Agric. Food Chem.1989, 37, 3, 814-819. | |
| Van Den Dool and Kratz RI, polar column, temperature ramp | Capillary | DB-1 | 1024. | temperature ramp | 60. m/0.32 mm/0.25 μm, 4. K/min; Tstart: 50. C; Tend: 250. C | Flath, R.A.Matsumoto, K.E.Binder, R.G.Cunningham, R.T.Mon, T.R.Effect of pH on the volatiles of hydrolyzed protein insect baitsJ. Agric. Food Chem.1989, 37, 3, 814-819. | |
| Van Den Dool and Kratz RI, polar column, temperature ramp | Capillary | DB-5 | 1070. | temperature ramp | 30. m/0.35 mm/1.0 μm, Hydrogen, 2. K/min; Tstart: 45. C; Tend: 220. C | Georgilopoulos, D.N.Gallois, A.N.Flavour compounds of a commercial concentrated blackberry juiceFood Chem.1988, 28, 2, 141-148. |
Computed Properties
Molecular Weight:144.17
XLogP3:0.1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:144.078644241
Monoisotopic Mass:144.078644241
Topological Polar Surface Area:43.4
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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