CAS No.539-88-8,Ethyl levulinate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	539-88-8
Name:	Ethyl levulinate
Article Data:	233

Formula:	C₇H₁₂O₃
Molecular Weight:	144.17
Synonyms:	FEMA No. 2442;Ethyl ketovalerate;Ethyl 4-oxopentanoate;Levulinic acid, ethyl ester;Ethyl 4-oxovalerate;Ethyl levulinate (natural);Ethyl 4-ketovalerate;Ethyl 3-acetylpropionate;Ethyl acetylpropanoate;Ethyl-4-oxovalerate;
EINECS:	208-728-2
Density:	0.996 g/cm³
Melting Point:	<25 °C
Boiling Point:	205.499 °C at 760 mmHg
Flash Point:	919 °C
Solubility:	Soluble in water.
Appearance:	clear yellowish liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25
PSA:	43.37000
LogP:	0.91870

Synthetic route

: 64-17-5
ethanol

: 123-76-2
levulinic acid

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With Zirconium Exchanged Phosphotungstic Acid at 120℃; for 2h; Temperature;	100%
With sulfuric acid for 16h; Reflux;	100%
With naphthalene; N,N,N-triethyl-N-butanesulfonic acid ammonium hydrogen sulfate at 140℃; for 0.5h;	99%

: 67-47-0
5-hydroxymethyl-2-furfuraldehyde

: 64-17-5
ethanol

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With Amberlyst 15 at 140℃; for 5h;	99%
With naphthalene; N,N,N-triethyl-N-butanesulfonic acid ammonium hydrogen sulfate at 140℃; for 24h;	85%
With Amberlyst-15 at 120℃;	74%

: 98-00-0
(2-furyl)methyl alcohol

: 64-17-5
ethanol

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With MCM-41; amberlyst-15 In ethyl acetate at 15 - 80℃; for 5h; Temperature; Solvent; Reagent/catalyst;	96.92%
With tetrachloromethane; iron(III)-acetylacetonate at 70℃;	95%
With Amberlyst-15 at 120℃;	95%

: 98-00-0
(2-furyl)methyl alcohol

: 64-17-5
ethanol

Amberlyst-15: Amberlyst-15

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
at 20 - 80℃; for 5h; Temperature; Reagent/catalyst;	96.65%

...Expand

: 98-00-0
(2-furyl)methyl alcohol

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With tungsten(VI) oxide In ethanol under 30003 Torr; for 2h; Reagent/catalyst; Autoclave; Inert atmosphere; Sealed tube;	93.3%
With sulphated alumina In ethanol at 200℃; for 3h; Catalytic behavior; Temperature; Reagent/catalyst; Time;	80.6%
With divinylbenzene polymer with acid ionic liquid In ethanol at 150℃; under 760.051 Torr; for 12h; Solvent; Inert atmosphere;	75%

: 78932-46-4
2-Methoxy-2-methyl-cyclopropanecarboxylic acid ethyl ester

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With sulfuric acid In water; acetone for 2h; Ambient temperature;	93%

: 98-00-0
(2-furyl)methyl alcohol

: 64-17-5
ethanol

A: 6270-56-0
2-(ethoxymethyl)furan

B: 1446756-00-8
4,5,5-triethoxypentan-2-one

C: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
at 110℃; for 2h; Temperature; Reagent/catalyst; Autoclave; Ionic liquid;	A n/a B n/a C 92%
With hydrothermally treated graphene oxide (GO-HT) at 120℃; for 6h; Autoclave;	A 38.8% B 11.7% C 39.7%

...Expand

: 67-47-0
5-hydroxymethyl-2-furfuraldehyde

: 64-17-5
ethanol

A: 1917-65-3
5-(ethoxymethyl)furfural

B: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With dual acidic Glu-TsOH-Ti catalyst at 90℃; for 6h; Reagent/catalyst;	A 91% B n/a
With mesoporous silica Z-SBA-15 catalyst at 140℃; for 5h;	A 76% B 23%
With partially reduced graphene oxide (S-RGO) at 140℃; for 24h;	A 71% B 22%

...Expand

: 14583-98-3
1-tributylstannanyl-propan-2-one

: 105-36-2
ethyl bromoacetate

: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
With N,N,N,N,N,N-hexamethylphosphoric triamide In benzene at 25℃; for 7h;	90%
In benzene for 1h; Ambient temperature; Irradiation;	50%
With bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran at 100℃; for 9h;	41%

: 98-00-0
(2-furyl)methyl alcohol

: 64-17-5
ethanol

A: 60-29-7
diethyl ether

B: 539-88-8
4-oxopentanoic acid ethyl ester

Conditions

Conditions	Yield
Amberlyst 15 at 125℃; for 1.16667h; Conversion of starting material;	A 4% B 89%
Amberlyst 46 at 125℃; for 0.55 - 1.1h; Conversion of starting material;	A 0.4% B 68%
Amberlyst 36 at 125℃; for 0.533333 - 1.11667h; Conversion of starting material;	A 1.2% B 60%
Purolite MN500 at 125℃; for 0.883333 - 1.16667h; Conversion of starting material;	A 0.4% B 38%

...Expand

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Specification

The Ethyl levulinate, with the CAS registry number 539-88-8, is also known as Levulinic acid, ethyl ester. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS number is 208-728-2. This chemical's molecular formula is C₇H₁₂O₃ and molecular weight is 144.17. What's more, its systematic name is Ethyl 4-oxopentanoate. Its classification codes are: (1)Natural Product; (2)Skin / Eye Irritant. This chemical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from acids, heat and fire.

Physical properties of Ethyl levulinate are: (1)ACD/LogP: 0.4; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.40; (4)ACD/LogD (pH 7.4): 0.40; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 39.34; (8)ACD/KOC (pH 7.4): 39.34; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 36.283 cm³; (15)Molar Volume: 144.685 cm³; (16)Polarizability: 14.384×10^-24cm³; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 0.996 g/cm³; (19)Flash Point: 77.919 °C; (20)Enthalpy of Vaporization: 44.174 kJ/mol; (21)Boiling Point: 205.499 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methoxy-2-methyl-cyclopropanecarboxylic acid ethyl ester at the ambient temperature. This reaction will need reagent conc. sulfuric acid and solvents acetone, H₂O with the reaction time of 2 hours. The yield is about 93%.

Ethyl levulinate can be prepared by 2-methoxy-2-methyl-cyclopropanecarboxylic acid ethyl ester at the ambient temperature

Uses of Ethyl levulinate: it can be used to produce 4-phenylhydrazono-valeric acid ethyl ester by heating. The reaction time is 2 hours. The yield is about 89%.

Ethyl levulinate can be used to produce 4-phenylhydrazono-valeric acid ethyl ester by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When using it, you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CCC(=O)OCC
(2)Std. InChI: InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
(3)Std. InChIKey: GMEONFUTDYJSNV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 20, Pg. 679, 1982.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 20, Pg. 679, 1982.