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Ethyl levulinate

Ethyl levulinate structure

CAS No:
539-88-8
Formula:
C7H12O3
Chemical Name:
Ethyl levulinate
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
Categories:
Cosmetic Ingredient > Perfuming

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

Molecular Weight：

144.16800

Exact Mass：

144.17

EC Number：

208-728-2

UNII：

7BU24CSS2G

NSC Number：

24876|8863

DSSTox ID：

DTXSID8047058

HScode：

29183000

Characteristics

PSA：

43.37000

XLogP3：

0.1

Appearance：

Solid

Density：

1.0168 g/cm³ @ Temp: 16.200009765625 °C

Melting Point：

<25 °C

Boiling Point：

205.8 °C

Flash Point：

90ºC

Refractive Index：

1.421-1.423

Water Solubility：

Soluble in water.

Vapor Pressure：

0.21 mmHg

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S24/25

RTECS Number：

OI1700000

Marks：

Precautionary statement(s)：

S24/25

GHS Classification：

Not Classified

Drug Information

MeSH Entry Terms：

ethyl 4-ketovalerate

Ethyl levulinate Use and Manufacturing

Uses

Production

< 25,000 lb

Manufacturing Info：

Pentanoic acid, 4-oxo-, ethyl ester: ACTIVE

Use Classification：

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

Food Additive Classes：

Flavoring Agents

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	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; T_start: 50. C; T_end: 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; T_start: 50. C; T_end: 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; T_start: 50. C; T_end: 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; T_start: 45. C; T_end: 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

Synthesis Route

14499-41-3

14499-41-3

54-17-1

Material

Benzaldehyde

Ethyl acrylate

Glucose

Ethanol

Acetone

Hydrochloric acid

Furfuryl alcohol

Furfural

Downstream Products

Dihydrojasmone

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Guide of Ethyl levulinate

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Analysis Methods
Computed Properties
Synthesis Route
Material
Downstream Products
Recommended Suppliers
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Ethyl levulinate

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