Ethyl caproate supplier | CasNO.123-66-0

Name
Ethyl Hexanoate
EINECS 204-640-3
CAS No. 123-66-0
Article Data115
CAS DataBase
Density 0.878 g/cm³
Solubility INSOLUBLE
Melting Point -67 °C
Formula C₈H₁₆O₂
Boiling Point 167.9 °C at 760 mmHg
Molecular Weight 144.214
Flash Point 49.4 °C
Transport Information UN 3272 3/PG 3
Appearance clear colourless liquid
Safety 16-26-36
Risk Codes 10-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Caproicacid ethyl ester;Hexanoic acid, monoethyl ester (9CI);Ethyl hexanoate;Hxanoic acid, ethyl ester;Ethylhexanoat;
PSA 26.30000
LogP 2.12980

Synthetic route

: 64-17-5
ethanol

: 66-25-1
hexanal

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With Oxone at 20℃; for 18h;	95%
With oxygen at 100℃; under 3750.38 Torr; for 5h; Autoclave;

: 64-17-5
ethanol

: 142-62-1
hexanoic acid

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
zirconium(IV) oxide for 5h; Heating;	100%
With 4-methyl-morpholine; 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride for 4h;	93%
With 8-hydroxyquinoline methanesulfonate at 85℃; for 3h; Temperature; Reagent/catalyst; Concentration;	91.4%

: 504-60-9
penta-1,3-diene

: 64-17-5
ethanol

: 201230-82-2
carbon monoxide

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
Stage #1: penta-1,3-diene; ethanol With tris-(dibenzylideneacetone)dipalladium(0); methanesulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In methanol for 0.25h; Sonication; Schlenk technique; Stage #2: carbon monoxide With hydrogen In methanol under 22502.3 Torr;

...Expand

: 106-68-3
3-octanone

A: 123-66-0
Ethyl hexanoate

B: 624-54-4
amyl propionate

Conditions

Conditions	Yield
With D-(+)-glucose In aq. buffer at 15℃; for 16h; Overall yield = 44.3 %;
With glucose dehydrogenase; D-glucose; potassium chloride; NADPH In aq. buffer at 30℃; pH=8.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction; regioselective reaction;

: 175020-60-7
ethyl 2-(pyridin-2-ylsulfonyl)hexanoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In toluene for 1h; desulfonylation; Heating;	91%
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 36h; Heating;	60%
Multi-step reaction with 2 steps 1: 61 percent / m-CPBA / CHCl3; CH2Cl2 2: 12 percent / Bu3SnH; AIBN / benzene / 1 h / Heating View Scheme

: 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

: 2969-81-5
4-bromoethylbutanoate

: 925-90-6
ethylmagnesium bromide

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine; cobalt(II) chloride; lithium iodide In tetrahydrofuran at 10℃; for 1h;	78%

: 2396-84-1
(2E,4E)-ethyl hexa-2,4-dienoate

A: 123-66-0
Ethyl hexanoate

B: 27829-72-7
ethyl (E)-hex-2-enoate

C: 26553-46-8
ethyl (E)-3-hexenoate

D: 64187-83-3
ethyl (3Z)-hex-3-enoate

Conditions

Conditions	Yield
With hydrogen; silica-supported [(CH2)3-N(CH2PPh2)2][Pd(dba)] In methanol at 25℃; under 724.007 Torr; for 1h; Title compound not separated from byproducts;	A 7 % Chromat. B 86 % Chromat. C 4 % Chromat. D 3 % Chromat.

...Expand

: 2396-83-0
ethyl hex-3-enoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With hydrogen at 80℃; under 7500.75 Torr; for 1h; Autoclave;	92%

: 27829-72-7
ethyl (E)-hex-2-enoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With hydrogen In toluene at 150℃; under 18751.9 Torr; for 15h; Sealed tube;
Stage #1: ethyl (E)-hex-2-enoate With (+)-1,2-bis((2S,5S)-2,5-diphenylphospholanyl)ethane; copper diacetate at 20℃; for 24h; Inert atmosphere; Stage #2: With sodium hydrogencarbonate In water; ethyl acetate at 20℃; for 0.416667h; Inert atmosphere; Cooling with ice;

: 175020-61-8
ethyl 2-(pyrimidin-2-ylsulfonyl)hexanoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 1h; desulfonylation; Heating;	100%
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 1h; Heating;

: 1552-67-6
ethyl hex-2-enoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With sodium tetrahydroborate; tert.-butylnitrite; iron(II) phthalocyanine; hydrogen In ethanol at 20℃; under 7500.75 Torr; for 3h;

: 64-17-5
ethanol

: 75-07-0
acetaldehyde

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With zinc chromite; hydrogen at 360℃; under 154457 Torr; und folgenden Hydrieren an Nickel;

: 133-08-4
diethyl butylmalonate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With potassium hydroxide; 18-crown-6 ether In ethanol; benzene 1.) room temperature, 1.5 h, 2.) reflux, 23 h;	84%

: 2396-84-1
(2E,4E)-ethyl hexa-2,4-dienoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With hydrogen; palladium In diethyl ether at 25℃;	99 % Chromat.
With Pd(OAc)2 dopped triglycidyl 1-ethyl-3-methylimidazoliumacetate polyether In methanol at 20℃; for 2h;

: 615-96-3
Ethyl 2-bromohexanoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 95 percent / NaH / dimethylformamide / 0 - 20 °C 2: 5.15 g / m-CPBA / CHCl3; CH2Cl2 / 20 h / -20 - 20 °C 3: 100 percent / Bu3SnH; AIBN / benzene / 1 h / Heating View Scheme
Multi-step reaction with 3 steps 1: NaH / tetrahydrofuran; dimethylformamide 2: m-CPBA 3: 60 percent / Bu3SnH, AIBN / benzene / 36 h / Heating View Scheme
Multi-step reaction with 3 steps 1: NaH / tetrahydrofuran; dimethylformamide 2: m-CPBA 3: Bu3SnH, AIBN / benzene / 1 h / Heating View Scheme

: 2-(Pyridin-2-ylsulfanyl)-hexanoic acid ethyl ester

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 5.07 g / m-CPBA / CHCl3; CH2Cl2 / -20 - 20 °C 2: 91 percent / Bu3SnH; AIBN / toluene / 1 h / Heating View Scheme
Multi-step reaction with 3 steps 1: 5.07 g / m-CPBA / CHCl3; CH2Cl2 / -20 - 20 °C 2: 61 percent / m-CPBA / CHCl3; CH2Cl2 3: 12 percent / Bu3SnH; AIBN / benzene / 1 h / Heating View Scheme
Multi-step reaction with 2 steps 1: m-CPBA 2: 60 percent / Bu3SnH, AIBN / benzene / 36 h / Heating View Scheme

: 26553-46-8
ethyl (E)-3-hexenoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With ethanol; lithium; nickel dichloride; 4,4'-di-tert-butylbiphenyl In tetrahydrofuran at 20℃; for 24h;	86 % Chromat.

: 288400-57-7
2-(Pyrimidin-2-ylsulfanyl)-hexanoic acid ethyl ester

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 5.15 g / m-CPBA / CHCl3; CH2Cl2 / 20 h / -20 - 20 °C 2: 100 percent / Bu3SnH; AIBN / benzene / 1 h / Heating View Scheme
Multi-step reaction with 2 steps 1: m-CPBA 2: Bu3SnH, AIBN / benzene / 1 h / Heating View Scheme

: 515-84-4
Ethyl trichloroacetate

: 142-62-1
hexanoic acid

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate at 90 - 150℃; for 2h;	95%

: 6033-61-0
hexanal oxime

: 64-17-5
ethanol

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With 2-nitrobenzeneseleninic acid; dihydrogen peroxide at 20℃; for 24h;	76%

: 623-73-4
diazoacetic acid ethyl ester

: 106-97-8
n-butane

A: 123-66-0
Ethyl hexanoate

B: 5870-68-8
ethyl 3-methylpentanoate

Conditions

Conditions	Yield
With C31H9AgBF27N6O at 0 - 40℃; under 190013 Torr; for 4h; Supercritical conditions; Sonication; Overall yield = 85 %;

...Expand

: 52089-55-1
2-hydroxyhexanoic acid ethyl ester

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide; Trimethylacetic acid In tetrahydrofuran at 20 - 22℃; for 2h;	89 % Chromat.

: 91153-65-0
C5H11ClMn

: 72531-43-2
C9H16O4

A: 123-66-0
Ethyl hexanoate

B: 927-49-1
dipentyl ketone

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether at -20 - 20℃;	A n/a B 45%
In tetrahydrofuran at -20 - 20℃;	A n/a B 42%

...Expand

: 816-28-4
Ethyl 2-fluoro-2-hexenoate

A: 123-66-0
Ethyl hexanoate

B: 17841-31-5
2-fluoro hexane-1-oate d'ethyle

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In ethyl acetate Product distribution; Ambient temperature; other catalysts and other fluoroolefins;	A 1% B 99%

: 64-17-5
ethanol

: 111-27-3
hexan-1-ol

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
With iodosylbenzene; potassium bromide In water at 20℃; for 12h;	15 % Chromat.

: 89984-56-5
methyl manganese chloride

: 72531-43-2
C9H16O4

A: 110-43-0
n-pentyl methyl ketone

B: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
In tetrahydrofuran at -20 - 20℃;	A 35% B n/a

...Expand

: 288400-65-7
2-(1-oxy-pyridine-2-sulfonyl)-hexanoic acid ethyl ester

A: 123-66-0
Ethyl hexanoate

B: 175020-60-7
ethyl 2-(pyridin-2-ylsulfonyl)hexanoate

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 1h; desulfonylation; Heating;	A 12% B 80%

: 138286-76-7, 5445-29-4
ethyl-2-bromooctanoate

: 123-66-0
Ethyl hexanoate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 2: 5.07 g / m-CPBA / CHCl3; CH2Cl2 / -20 - 20 °C 3: 91 percent / Bu3SnH; AIBN / toluene / 1 h / Heating View Scheme
Multi-step reaction with 4 steps 2: 5.07 g / m-CPBA / CHCl3; CH2Cl2 / -20 - 20 °C 3: 61 percent / m-CPBA / CHCl3; CH2Cl2 4: 12 percent / Bu3SnH; AIBN / benzene / 1 h / Heating View Scheme

: 2396-83-0
ethyl hex-3-enoate

: 67-63-0
isopropyl alcohol

A: 123-66-0
Ethyl hexanoate

B: 2311-46-8
hexanoic acid isopropyl ester

Conditions

Conditions	Yield
With 4,4'-di-tert-butylbiphenyl; lithium; nickel dichloride In tetrahydrofuran at 20 - 76℃; Inert atmosphere; chemoselective reaction;

...Expand

: 123-66-0
Ethyl hexanoate

: 111-27-3
hexan-1-ol

Conditions

Conditions	Yield
With sodium aluminum tetrahydride In tetrahydrofuran at 0℃; for 0.5h;	100%
With C30H34Cl2N2P2Ru; potassium methanolate; hydrogen In tetrahydrofuran at 100℃; under 38002.6 - 76005.1 Torr; for 15h; Glovebox; Autoclave;	93%
With ethanol; ruthenium(bis[2‐(ethylsulfanyl)ethyl]amine)(dichloro)(triphenylphosphine); potassium tert-butylate In toluene at 80℃; for 16h; Catalytic behavior; Reagent/catalyst;	89%

: 123-66-0
Ethyl hexanoate

: 100-51-6
benzyl alcohol

: 6938-45-0
benzyl hexanoate

Conditions

Conditions	Yield
With Candida antarctica lipase B immobilized on palladium(0 and II)-stabilized UiO-66-NH2 metal organic framework modified with lauric acid nanocatalyst In toluene at 20℃; for 8h; Time; Sealed tube; Enzymatic reaction;	100%

: 123-66-0
Ethyl hexanoate

: 124-68-5
2-Amino-2-methyl-1-propanol

: N-(2-hydroxyl-1,1-dimethylethyl) Hexanamide

Conditions

Conditions	Yield
Stage #1: 2-Amino-2-methyl-1-propanol With n-butyllithium; lanthanum(III) chloride In dichloromethane at 0℃; Metallation; after the reagent addition stirring for 15 min at this temperature under nitrogen, than warming to reflux; Stage #2: Ethyl hexanoate for 24h; Amidation; reflux;	99%

: 123-66-0
Ethyl hexanoate

: 108-91-8
cyclohexylamine

: 10264-27-4
N-cyclohexylhexanamide

Conditions

Conditions	Yield
With potassium tert-butylate for 0.0833333h; microwave irradiation;	98%

: 123-66-0
Ethyl hexanoate

: 52598-04-6
1-<1,1-(2)H2>hexanol

Conditions

Conditions	Yield
With lithium aluminium deuteride In diethyl ether 1.) 0 deg C, 15 min, 2.) 0 deg C -> room temperature, 2 h;	97%
With lithium aluminium deuteride In diethyl ether for 2h; Reduction; Heating;	94%
With lithium aluminium deuteride In diethyl ether for 1h; Heating;	89%
With lithium aluminium deuteride In diethyl ether at 0℃;	83%

: 123-66-0
Ethyl hexanoate

: 38002-45-8
3-bromo-1-(trimethylsilyl)-1-propyne

: 696622-96-5
1-Trimethylsilanyl-4-(3-trimethylsilanyl-prop-2-ynyl)-non-1-yn-4-ol

Conditions

Conditions	Yield
Stage #1: 3-bromo-1-(trimethylsilyl)-1-propyne With chloro-trimethyl-silane; ethylene dibromide; zinc In tetrahydrofuran at 20℃; for 12h; Stage #2: Ethyl hexanoate In tetrahydrofuran at 20℃; Further stages.;	96%

: 123-66-0
Ethyl hexanoate

: 15821-77-9
Aluminium tris(phenylthiolate)

: 56974-15-3
S-phenyl hexanethioate

Conditions

Conditions	Yield
In benzene at 25℃;	95%

: 123-66-0
Ethyl hexanoate

: 18916-78-4
N-(pyridyl-3-imidoyl)guanidine

: 4-Pentyl-6-pyridin-3-yl-[1,3,5]triazin-2-ylamine

Conditions

Conditions	Yield
In ethanol for 2h; Heating;	92%

: 110-91-8
morpholine

: 123-66-0
Ethyl hexanoate

: 17598-10-6
1-morpholin-4-yl-hexan-1-one

Conditions

Conditions	Yield
Stage #1: morpholine With diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 3h; Inert atmosphere; Stage #2: Ethyl hexanoate In tetrahydrofuran; hexane at 0℃; for 0.166667h; Inert atmosphere;	92%

: 123-66-0
Ethyl hexanoate

: 15884-24-9
N-benzimidoylguanidine

: 2-amino-4-pentyl-6-phenyl-sym-triazine

Conditions

Conditions	Yield
In ethanol for 2h; Heating;	91%

: 123-66-0
Ethyl hexanoate

: 109-73-9
N-butylamine

: 10264-28-5
N-butylcaproamide

Conditions

Conditions	Yield
With potassium tert-butylate for 0.0583333h; microwave irradiation;	91%

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

: 123-66-0
Ethyl hexanoate

: 820-29-1
decan-5-one

Conditions

Conditions	Yield
Stage #1: Ethyl hexanoate With morpholine; diisobutylaluminium hydride In tetrahydrofuran; hexane at 0℃; for 3.16667h; Inert atmosphere; Stage #2: n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.166667h; Inert atmosphere;	91%

: 123-66-0
Ethyl hexanoate

: 1463-52-1
ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate

: 1082204-05-4
C25H36N2O4

Conditions

Conditions	Yield
With lithium diisopropyl amide In tetrahydrofuran at -78℃; Michael addition;	90%
Stage #1: Ethyl hexanoate With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; Cooling with acetone-dry ice; Stage #2: ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate In tetrahydrofuran; hexane at -78℃; Cooling with acetone-dry ice;	90%

: 123-66-0
Ethyl hexanoate

: 95473-99-7
methyl 2-(3-methylthiophenylamino)-3-pyridine carboxylate

: 89108-93-0
3-(n-butyl)-4-hydroxy-1-(3-methylthiophenyl)-1,8-naphthyridin-2-(1H)-one

Conditions

Conditions	Yield
With potassium tert-butylate 1.) 0.25 h, 2.) heating, 4 h;	89%

: 123-66-0
Ethyl hexanoate

: 95-51-2
2-Chloroaniline

: 21257-67-0
1-Chlor-2-hexanoylamino-benzol

Conditions

Conditions	Yield
With potassium tert-butylate for 0.0666667h; microwave irradiation;	88%

: 123-66-0
Ethyl hexanoate

: 103-67-3
benzyl-methyl-amine

: N-benzyl-N-methylhexanamide

Conditions

Conditions	Yield
With 1-(3-sulfopropyl)pyridinium phosphotungstate In neat (no solvent) at 120℃; for 0.666667h; Microwave irradiation;	88%

: 123-66-0
Ethyl hexanoate

: 40067-82-1
N'-hydroxy-3-methylbenzimidamide

: 884625-45-0
5-pentyl-3-(m-tolyl)-1,2,4-oxadiazole

Conditions

Conditions	Yield
With potassium carbonate In neat (no solvent) for 0.133333h; Microwave irradiation;	85%

: 123-66-0
Ethyl hexanoate

: 5033-28-3
4-chlorobenzamidoxime

: 884633-84-5
3-(4-chlorophenyl)-5-pentyl-1,2,4-oxadiazole

Conditions

Conditions	Yield
With potassium carbonate In neat (no solvent) for 0.133333h; Microwave irradiation;	85%

: 123-66-0
Ethyl hexanoate

: 115891-56-0
methyl-3-(phenylamino)isonicotinate

: 115891-60-6
3-Butyl-4-hydroxy-1-phenyl-1H-[1,7]naphthyridin-2-one

Conditions

Conditions	Yield
With potassium tert-butylate 1.) 0.25 h, 2.) heating, 4 h;	84%

Ethyl caproate Consensus Reports

Reported in EPA TSCA Inventory.

Ethyl caproate Specification

The CAS registry number of Ethyl caproate is 123-66-0. The IUPAC name is ethyl hexanoate. Its EINECS registry number is 204-640-3. In addition, the molecular formula is C₈H₁₆O₂ and the molecular weight is 144.21. It is a kind of clear colourless liquid.

Physical properties about this chemical are: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 2.83; (3)ACD/LogD (pH 7.4): 2.83; (4)ACD/BCF (pH 5.5): 83.88; (5)ACD/BCF (pH 7.4): 83.88; (6)ACD/KOC (pH 5.5): 829.01; (7)ACD/KOC (pH 7.4): 829.01; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.412; (12)Molar Refractivity: 40.88 cm³; (13)Molar Volume: 164 cm³; (14)Polarizability: 16.2 ×10^-24cm³; (15)Surface Tension: 27.3 dyne/cm; (16)Density: 0.878 g/cm³; (17)Flash Point: 49.4 °C; (18)Enthalpy of Vaporization: 40.43 kJ/mol; (19)Boiling Point: 167.9 °C at 760 mmHg; (20)Vapour Pressure: 1.66 mmHg at 25°C.

Preparation of Ethyl caproate: it can be prepared by hexanoic acid and ethanol. This reaction will need reagent chlorotrimethylsilane and solvent diethyl ether. The reaction time is 1 hour by heating. The yield is about 87%.

Ethyl caproate can be prepared by hexanoic acid and ethanol

Uses of Ethyl caproate: it can be used as solvents, food additives, and intermediate in organic synthesis. And it can react with benzothiazole to get 1-benzothiazol-2-yl-hexan-1-one. This reaction will need reagent 1.6 M n-BuLi and solvents tetrahydrofuran and hexane. The reaction time is 1 hour at the temperature of -78 deg C. Then the reaction should react at room temperature for 30 minutes. The yield is about 63%.

Ethyl caproate can react with benzothiazole to get 1-benzothiazol-2-yl-hexan-1-one

When you are using this chemical, please be cautious about it as the following:
It is flammable and irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, keep away from sources of ignition and no smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCCCC
(2)InChI:InChI=1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
(3)InChIKey: SHZIWNPUGXLXDT-UHFFFAOYAA

Product Name

Ethyl Hexanoate

Synthetic route

Ethyl caproate Consensus Reports

Ethyl caproate Specification

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