Ethyl valerate supplier | CasNO.539-82-2

Name
Ethyl valerate
EINECS 208-726-1
CAS No. 539-82-2
Article Data90
CAS DataBase
Density 0.882 g/cm³
Solubility Insoluble in water, miscible with organic solvents
Melting Point -92 ~ -90 °C
Formula C₇H₁₄O₂
Boiling Point 145.9 °C at 760 mmHg
Molecular Weight 130.187
Flash Point 38.9 °C
Transport Information UN 3272 3/PG 3
Appearance Clear colorless liquid
Safety 16
Risk Codes 10
Molecular Structure
Hazard Symbols R10:;
Synonyms Valeric acid,ethyl ester (6CI,8CI);Ethyl n-pentanoate;Ethyl n-valerate;Ethyl pentanoate;NSC 8868;Pentanoic acid, ethyl ester;
PSA 26.30000
LogP 1.73970

Synthetic route

: 64-17-5
ethanol

: 109-52-4
valeric acid

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With sulfuric acid at 100℃; for 3h;	99%
With sulfuric acid at 100℃; for 3h;	99%
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;	63.1%

: 109-52-4
valeric acid

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With 0.08%-SO3H functionalized-benzylated Al-SBA-15 nanoporous catalyst at 79.84℃; for 2h;	95%

: 2985-35-5
2-propyl-malonic acid monoethyl ester

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With 1H-imidazole In neat (no solvent) at 125℃; for 0.0666667h; Temperature; Wavelength; Microwave irradiation;	86%

: 109-63-7
boron trifluoride diethyl etherate

: 109-52-4
valeric acid

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
at 120℃; for 4h;	86%

: 64-17-5
ethanol

: 111-26-2
hexan-1-amine

: 201230-82-2
carbon monoxide

A: 123-66-0
Ethyl hexanoate

B: 539-82-2
ethyl n-valerate

C: 106-30-9
ethyl heptanoate

D: 7451-47-0
N-hexylcarbamic acid ethyl ester

Conditions

Conditions	Yield
With oxygen; Sulfate; zirconium(IV) oxide; palladium dichloride at 170℃; under 45003.6 Torr; for 3h; Further byproducts given. Title compound not separated from byproducts;	A n/a B n/a C n/a D 81%

...Expand

: 64-17-5
ethanol

: 201230-82-2
carbon monoxide

: 109-73-9
N-butylamine

A: 871-71-6
N-butylformamide

B: 539-82-2
ethyl n-valerate

C: 591-62-8
N-(ethoxycarbonyl)butylamine

D: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With oxygen; Sulfate; zirconium(IV) oxide; palladium dichloride at 170℃; under 45003.6 Torr; for 3h; Title compound not separated from byproducts;	A n/a B n/a C 80% D n/a

...Expand

: 14660-52-7
ethyl 5-bromovalerate

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
In hexane; ethyl acetate; mineral oil	80%

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

A: 539-82-2
ethyl n-valerate

B: 108-29-2
5-methyl-dihydro-furan-2-one

C: 109-52-4
valeric acid

Conditions

Conditions	Yield
With hydrogen; 10 wtpercent nickel/0.1 wtpercent platinum on silica Product distribution / selectivity;	A n/a B 77% C n/a
With hydrogen; 10 wtpercent rhenium/0.1 wtpercent platinum on silica Product distribution / selectivity;	A n/a B 68% C n/a
With hydrogen; 1 wtpercent ruthenium on silica Product distribution / selectivity;	A n/a B 54% C n/a

...Expand

: 719-80-2
Ethyl diphenylphosphinite

: 109-52-4
valeric acid

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With 2,6-dimethyl-1,4-benzoquinone In dichloromethane at 20℃; for 0.5h;	76%

: 64-17-5
ethanol

: 123-76-2
levulinic acid

A: 539-82-2
ethyl n-valerate

B: 109-52-4
valeric acid

Conditions

Conditions	Yield
With hydrogen at 240℃; under 22502.3 Torr; for 3h; Reagent/catalyst; Autoclave;	A 74% B 23%

...Expand

: 108-29-2
5-methyl-dihydro-furan-2-one

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With 3Pd-10Nb-500AC; hydrogen In ethanol at 250℃; under 15001.5 Torr; for 10h; Autoclave;	70%

: 64-17-5
ethanol

: 108-29-2
5-methyl-dihydro-furan-2-one

A: 539-82-2
ethyl n-valerate

B: 109-52-4
valeric acid

Conditions

Conditions	Yield
With hydrogen at 240℃; under 22502.3 Torr; for 3h; Autoclave;	A 69% B 22%
10 wt% nickel/0.1 wt% platinum on silica and zeolite β Product distribution / selectivity; Heating / reflux;
1 wt% platinum on silica and zeolite β Product distribution / selectivity;
nickel on silica Product distribution / selectivity;
With hydrogen at 250℃; under 760.051 Torr; for 50h; Catalytic behavior; Reagent/catalyst; Temperature; Flow reactor;

...Expand

: 64-17-5
ethanol

: 123-76-2
levulinic acid

A: 539-82-2
ethyl n-valerate

B: 108-29-2
5-methyl-dihydro-furan-2-one

Conditions

Conditions	Yield
With hydrogen at 210℃; under 22502.3 Torr; for 3h; Autoclave;	A 13% B 68%

...Expand

: 14660-52-7
ethyl 5-bromovalerate

: 124-38-9
carbon dioxide

: 584-08-7
potassium carbonate

A: 539-82-2
ethyl n-valerate

B: 626-86-8
adipinic acid monoethyl ester

Conditions

Conditions	Yield
With nickel(II) bromide dimethoxyethane; 2.9-dimethyl-1,10-phenanthroline; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; C60H36N2 In N,N-dimethyl-formamide at 20℃; for 24h; Molecular sieve; Irradiation;	A 25 %Spectr. B 66%

...Expand

: rac-ethyl 2-[dimethyl(phenyl)silyl]pentanoate

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With mercury(II) diacetate; tetrabutyl ammonium fluoride In tetrahydrofuran; methanol at 0℃; for 0.583333h;	62%

: 110-62-3
pentanal

: 64-17-5
ethanol

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With bis(acetylacetonate)oxovanadium; dihydrogen peroxide at 60℃; for 4h;	60%

: 2163-48-6
diethyl propylmalonate

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With potassium hydroxide; 18-crown-6 ether In ethanol; benzene 1.) room temperature, 9 h, 2.) reflux, 13 h;	59%
Multi-step reaction with 2 steps 1: potassium hydroxide / ethanol / 72 h / 20 °C 2: 1H-imidazole / neat (no solvent) / 0.07 h / 125 °C / Microwave irradiation View Scheme

: 542-69-8
1-iodo-butane

: 64-17-5
ethanol

: 201230-82-2
carbon monoxide

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With tetra-(n-butyl)ammonium iodide; sodium hydrogencarbonate; polymer-anchored palladium(II) chloride at 80℃; under 1551.4 Torr; for 8h;	56%

...Expand

: 75-03-6
ethyl iodide

: 109-52-4
valeric acid

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium carbonate In water; benzene for 6h; Ambient temperature;	23%

: C8H18BrCuMg

: 541-41-3
chloroformic acid ethyl ester

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; Inert atmosphere;	17%

: 64-17-5
ethanol

: 110-59-8
pentanonitrile

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With sulfuric acid

: 682802-51-3
1,1-diethoxy-pent-1-ene

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With water

: 42367-85-1
bis-(5-ethoxycarbonyl-valeryl)-peroxide

A: 539-82-2
ethyl n-valerate

B: 1968-40-7
ethyl 4-pentenoate

C: 141-28-6
diethyl adipate

D: 110-40-7
diethyl sebacate

Conditions

Conditions	Yield
bei der explosiven Zersetzung;

...Expand

: 855597-17-0
O1-benzoyl-monoperoxyadipic acid-6-ethyl ester

: 121-69-7
N,N-dimethyl-aniline

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
Pyrolysis;

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

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With hydrogenchloride; amalgamated zinc; ethanol at 20℃;
With hydrogen
Multi-step reaction with 2 steps 1: hydrogen; 3Pd-10Nb-500AC / water / 5 h / 100 °C / 3750.38 Torr 2: 10Nb-500-AC; water / 5 h / 100 °C / 3750.38 Torr / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: hydrogen; 3Pd-10Nb-500AC / water / 5 h / 100 °C / 3750.38 Torr 2: hydrogen; 3Pd-10Nb-500AC / ethanol / 10 h / 250 °C / 15001.5 Torr / Autoclave View Scheme
Multi-step reaction with 3 steps 1: hydrogen; 3Pd-10Nb-500AC / water / 5 h / 100 °C / 3750.38 Torr 2: hydrogen; 3Pd-10Nb-500AC / water / 5 h / 100 °C / 3750.38 Torr 3: hydrogen; 3Pd-10Nb-500AC / ethanol / 10 h / 250 °C / 15001.5 Torr / Autoclave View Scheme

: 79-03-8
propionyl chloride

: 141-97-9
ethyl acetoacetate

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With magnesium In benzene

: 64-17-5
ethanol

: 638-29-9
n-valeryl chloride

: 539-82-2
ethyl n-valerate

: 693-03-8
n-butyl magnesium bromide

: 68714-37-4
triethoxyacetonitrile

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With water 1.) diethyl ether, room temp., 2 h, 2.) 1N HCl; Yield given. Multistep reaction;

: 2810-04-0
Ethyl thiophene-2-carboxylate

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With NaH-t-AmONa-Ni(OAc)2-bpy In tetrahydrofuran at 63℃; for 1h; Product distribution; Mechanism; other thiophenecarboxylates; other reagents, and solvents, var. reaction times;

: 64-17-5
ethanol

: 626-97-1
pentamide

: 539-82-2
ethyl n-valerate

Conditions

Conditions	Yield
With hydrogenchloride; titanium tetrachloride for 25h; Heating; Yield given;

: 539-82-2
ethyl n-valerate

: 38291-82-6
valeric acid hydrazide

Conditions

Conditions	Yield
With hydrazine hydrate In ethanol for 12h; Reflux;	99%
With hydrazine hydrate In ethanol at 100℃; for 12h;	99%

: 539-82-2
ethyl n-valerate

: 72-40-2
5-aminoimidazole-4-carboxamide hydrochloride

: 2-butyl-6-hydroxypurine

Conditions

Conditions	Yield
With ethanol; sodium for 20h; Heating / reflux;	98%

: 539-82-2
ethyl n-valerate

: 2306-33-4
monoethyl phthalate

: 2-[(2-ethoxycarbonyl)pentanoyl]benzoic acid

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide at 0 - 100℃;	93.8%

: 74-97-5
chlorobromomethane

: 539-82-2
ethyl n-valerate

: 497933-08-1
1-bromo-1-chlorohexan-2-one

Conditions

Conditions	Yield
Stage #1: chlorobromomethane With lithium diisopropyl amide In tetrahydrofuran at -95℃; for 0.25h; Stage #2: ethyl n-valerate In tetrahydrofuran at -95 - -60℃; for 2.5h;	92%

: 539-82-2
ethyl n-valerate

: 19259-70-2
n-hexyldiphenylphosphine oxide

: 201872-03-9
6-Diphenylphosphinoylundecan-5-one

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine; n-butyllithium In tetrahydrofuran; hexane 1.) -30 deg C, 1 h, 2.) -78 deg C, 2 h;	90%

: 539-82-2
ethyl n-valerate

: 3815-69-8
5-amino-1-(phenylmethyl)-1H-imidazole-4-carboxamide

: 640274-67-5
9-benzyl-2-butylhypoxanthine

Conditions

Conditions	Yield
With ethanol; sodium for 10h; Heating;	89%

: 539-82-2
ethyl n-valerate

: 35658-10-7
[1,1-2H2]-1-pentanol

Conditions

Conditions	Yield
With lithium aluminium deuteride In diethyl ether at 20℃;	88%
With lithium aluminium deuteride

: 539-82-2
ethyl n-valerate

: 66769-61-7
1-(iodomethyl)-3,5-dimethoxybenzene

: 196926-60-0
2-(3,5-Dimethoxy-benzyl)-pentanoic acid ethyl ester

Conditions

Conditions	Yield
With lithium diisopropyl amide In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane for 2h; Ambient temperature;	88%

: 2564-83-2, 45842-10-2
2,2,6,6-Tetramethyl-1-piperidinyloxy free radical

: 539-82-2
ethyl n-valerate

A: 1377149-79-5
ethyl 2-((2,2,6,6-tetramethylpiperidin-1-yl)oxy)pentanoate

B: 1357253-56-5
methyl 2-methyl-2-(2,2,6,6-tetramethylpiperidin-1-yloxy)butyrate

Conditions

Conditions	Yield
Stage #1: ethyl n-valerate With n-butyllithium; diisopropylamine; lithium chloride In tetrahydrofuran; hexane at -78℃; for 0.333333h; Inert atmosphere; Stage #2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical With ferrocenium hexafluorophosphate In tetrahydrofuran; hexane at -78℃; Inert atmosphere;	A 87% B 4%

...Expand

: 539-82-2
ethyl n-valerate

: 70770-06-8
1-benzyloxy-3-phenylpropane

: 5451-88-7
3-phenyl-1-propyl pentanoate

Conditions

Conditions	Yield
With Bromotrichloromethane; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate In dichloromethane at 20℃; for 12h; Inert atmosphere; Irradiation;	87%

: 539-82-2
ethyl n-valerate

: 1356411-42-1
1-{4-[3-(dibutylamino)propyl]phenyl}ethanone

: 1356411-41-0
1-{4-[3-(dibutylamino)propyl]phenyl}heptane-1,3-dione

Conditions

Conditions	Yield
With sodium methylate In 1-methyl-pyrrolidin-2-one at 5 - 20℃;	82%

: 539-82-2
ethyl n-valerate

: 75-05-8
acetonitrile

: 70102-84-0
3-oxo-heptanenitrile

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran at 70℃;	81%
With sodium hydride In tetrahydrofuran

: 539-82-2
ethyl n-valerate

: 89-51-0
Homophthalic acid

: 30531-69-2
3-butylisochromen-1-one

Conditions

Conditions	Yield
for 0.166667h; microwave irradiation;	81%

: 7164-98-9
1-phenylimidazole

: 539-82-2
ethyl n-valerate

: C14H16N2O

Conditions

Conditions	Yield
Stage #1: 1-phenylimidazole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 1h; Inert atmosphere; Stage #2: ethyl n-valerate In tetrahydrofuran; hexane at -78 - 20℃; for 8h; Inert atmosphere;	81%

: 616-47-7
1-methyl-1H-imidazole

: 539-82-2
ethyl n-valerate

: C9H14N2O

Conditions

Conditions	Yield
Stage #1: 1-methyl-1H-imidazole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 1h; Inert atmosphere; Stage #2: ethyl n-valerate In tetrahydrofuran; hexane at -78 - 20℃; for 8h; Inert atmosphere;	81%

: 539-82-2
ethyl n-valerate

: 683-08-9
Diethyl methylphosphonate

: 3450-63-3
2-oxohexylphosphonate de diethyle

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃;	80.5%

: 539-82-2
ethyl n-valerate

: 34837-55-3
Phenylselenyl bromide

: 308335-49-1
ethyl 2-phenylselanylpentanoate

Conditions

Conditions	Yield
With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 0.25h; selenenylation;	78%

: 109-72-8, 29786-93-4
n-butyllithium

: 539-82-2
ethyl n-valerate

A: 597-93-3
tri-n-butyl-carbinol

B: 502-56-7
5-Nonanone

Conditions

Conditions	Yield
With chloro-trimethyl-silane In tetrahydrofuran 1.) -100 deg C, 10 min, 2.) -78 deg C, 10 min;	A n/a B 77%
With hydrogenchloride; chloro-trimethyl-silane multistep reaction, acylation of organolithium reagents by esters;

...Expand

: 539-82-2
ethyl n-valerate

: 4233-13-0
butyldiphenylphosphine oxide

: 4-Diphenylphosphinoylnonan-5-one

Conditions

Conditions	Yield
With n-butyllithium; tetramethylpiperidine 1.) -30 deg C, 1 h; 2.) -78 deg C, 2 h;	77%
With 2,2,6,6-tetramethyl-piperidine; n-butyllithium In tetrahydrofuran; hexane 1.) -30 deg C, 1 h, 2.) -78 deg C, 2 h;	77%

: 539-82-2
ethyl n-valerate

: 111198-02-8
1-(phenoxymethyl)-1H-benzo[d][1,2,3]triazole

: 189343-52-0
1-Benzotriazol-1-yl-1-phenoxy-hexan-2-one

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 12h;	75%

: 539-82-2
ethyl n-valerate

: 109-52-4
valeric acid

Conditions

Conditions	Yield
With potassium hydroxide In tetrahydrofuran; water; ethyl acetate	74%

Ethyl valerate Specification

The Ethyl valerate with CAS registry number of 539-82-2 is also known as Pentanoic acid, ethyl ester. The IUPAC name is Ethyl pentanoate. It belongs to product categories of Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives; Organics; Alphabetical Listings; E-F; Flavors and Fragrances; EstersSaturated Fatty Acids and Derivatives; Ethyl Ester; Alpha Sort; Chemical Class; E; E-LAlphabetic; EQ - EZAnalytical Standards; Esters; Volatiles/ Semivolatiles; C6 to C7Saturated Fatty Acids and Derivatives; Carbonyl Compounds. Its EINECS registry number is 208-726-1. In addition, the formula is C₇H₁₄O₂ and the molecular weight is 130.18. This chemical is a clear colorless liquid and should be stored in cool, ventilated, dry room away from heat and fire. What's more, it is poorly soluble in water but miscible with organic solvents. During using it, keep away from sources of ignition as it is flammable.

Physical properties about Ethyl valerate are: (1)ACD/LogP: 2.30; (2)ACD/LogD (pH 5.5): 2.3; (3)ACD/LogD (pH 7.4): 2.3; (4)ACD/BCF (pH 5.5): 33.1; (5)ACD/BCF (pH 7.4): 33.1; (6)ACD/KOC (pH 5.5): 426.09; (7)ACD/KOC (pH 7.4): 426.09; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.406; (11)Molar Refractivity: 36.25 cm³; (12)Molar Volume: 147.5 cm³; (13)Surface Tension: 26.6 dyne/cm; (14)Density: 0.882 g/cm³; (15)Flash Point: 38.9 °C; (16)Enthalpy of Vaporization: 36.96 kJ/mol; (17)Boiling Point: 145.9 °C at 760 mmHg; (18)Vapour Pressure: 4.75 mmHg at 25 °C.

Preparation of Ethyl valerate: it is prepared by reaction of pentanoic acid with ethanol. The reaction needs reagent conc. H₂SO₄ and solvent benzene with other condition of heating for 48 hours. The yield is about 62.3%.

Ethyl valerate is prepared by reaction of pentanoic acid with ethanol.

Uses of Ethyl valerate: it is used to produce 3-chloro-oct-1-en-4-one by reaction with 3-chloroallyllithium. The reaction occurs with solvent tetrahydrofuran at the temperature of -90 °C for 30 minutes. The yield is about 72%.

Ethyl valerate is used to produce 3-chloro-oct-1-en-4-one by reaction with 3-chloroallyllithium.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCC(=O)OCC
2. InChI: InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
3. InChIKey: ICMAFTSLXCXHRK-UHFFFAOYSA-N

Product Name

Ethyl valerate

Synthetic route

Ethyl valerate Specification

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