Ethyl caprylate supplier | CasNO.106-32-1

Name
Ethyl caprylate
EINECS 203-385-5
CAS No. 106-32-1
Article Data92
CAS DataBase
Density 0.868 g/cm³
Solubility insoluble in water
Melting Point -47 °C
Formula C₁₀H₂₀O₂
Boiling Point 207.5 °C at 760 mmHg
Molecular Weight 172.268
Flash Point 75 °C
Transport Information
Appearance clear colourless liquid
Safety 26-36
Risk Codes 38
Molecular Structure
Hazard Symbols Xi
Synonyms Octanoic acid, ethyl ester;Ethyl octanoate;Ethyl n-octanoate;Ethyl octoate;Ethyl octylate;
PSA 26.30000
LogP 2.91000

Synthetic route

: 2351-90-8, 7367-82-0, 42778-93-8
ethyl (2E)-oct-2-enoate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With diisobutylaluminium hydride; cobalt acetylacetonate In tetrahydrofuran; hexane at -78 - 0℃; for 2h;	99.5%

: 64-17-5
ethanol

: 111-11-5
methyl octanate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
scandium tris(trifluoromethanesulfonate) for 8h; Heating;	97%

: 1117-65-3
ethyl 3-octenoate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With ethanol; (BQ‑NCOP)IrHCl; sodium t-butanolate at 60℃; for 8h; Inert atmosphere; Schlenk technique; Sealed tube; chemoselective reaction;	97%

: 64-17-5
ethanol

: 124-07-2
Octanoic acid

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With mesoporous MCM silicas at 60℃; for 6h;	95%
With sulfuric acid at 25℃; for 0.5h; ultrasonic irradiation;	95%
With TiO2-doped zirconia for 6h; Reflux;	95.1%

: 124-07-2
Octanoic acid

: 541-41-3
chloroformic acid ethyl ester

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With triethylamine; dmap In dichloromethane at 0℃; for 0.5h;	95%
With pentabutyl propyl guanidinium chloride; silica gel at 120℃; for 4h;	95%
With dmap; triethylamine 1.) CH2Cl2, 0 deg C, 5 min, 2.) 0 deg C, 0.5 h; Yield given. Multistep reaction;

: C14H27O6P

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 10% palladium on activated carbon; hydrogen In ethanol at 20℃; for 3h;	95%

: 109-65-9
1-bromo-butane

: 151073-69-7
(4-ethoxy-4-oxobutyl)zinc(II) bromide

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; tris(dibenzylideneacetone)dipalladium (0) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Negishi cross-coupling;	92%
With n-butylzinc bromide; tris(dibenzylideneacetone)dipalladium (0); 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Negishi cross-coupling;	92%
With tris(dibenzylideneacetone)dipalladium (0); n-butylzinc bromide; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Negishi cross-coupling;	92%

: 2969-81-5
4-bromoethylbutanoate

: 92273-73-9
n-butylzinc bromide

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; tris(dibenzylideneacetone)dipalladium (0) In tetrahydrofuran at 20℃; for 24h; Negishi cross-coupling;	92%
tris(dibenzylideneacetone)dipalladium (0); 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Negishi cross-coupling;	92%
Stage #1: n-butylzinc bromide With tris(dibenzylideneacetone)dipalladium (0); 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 1h; Stage #2: Ethyl 4-bromobutyrate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; for 24h; Negishi cross-coupling;	92%

: 71478-41-6
(ethoxycarbonyl)octanoate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With triethylamine; dmap In dichloromethane for 0.25h; Ambient temperature;	91%

: 288400-58-8
ethyl 2-(pyrimidin-2-ylsulfonyl)octanoate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 1h; desulfonylation; Heating;	91%

: 124-07-2
Octanoic acid

: 107-21-1
ethylene glycol

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
at 120℃; for 2h;	90%

: 2969-81-5
4-bromoethylbutanoate

: 693-04-9
butyl magnesium bromide

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
dilithium tetrachlorocuprate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20℃; Alkylation;	86%
With [((Me)NN2)NiCl] In tetrahydrofuran; ISOPROPYLAMIDE at -35 - 20℃; Inert atmosphere;	85%
With N,N,N,N,-tetramethylethylenediamine; C34H46Cl4N10Ni2O2 In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Schlenk technique;	81%

: 64-17-5
ethanol

: 18829-56-6
(E)-2-Nonenal

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 2-mesityl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 60℃; for 24h;	86%

: 64-17-5
ethanol

: 124-13-0
Octanal

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
Stage #1: Octanal With hydroxylamine hydrochloride In dimethyl sulfoxide at 100℃; for 0.5h; Stage #2: ethanol With sulfuric acid In dimethyl sulfoxide at 130℃; for 2.5h;	85%
With Mo(Oxo)/C at 90℃; for 2h; Catalytic behavior;	50%
With manganese(IV) oxide; caesium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1-butyl-3-methylimidazolium Tetrafluoroborate at 20℃; for 24h; Inert atmosphere;	30%
(i) MeLi, THF, (ii) /BRN= 1744086/, (iii) O3; Multistep reaction;
With oxygen at 100℃; under 3750.38 Torr; for 5h; Reagent/catalyst; Pressure; Autoclave;	74 %Chromat.

: 64-17-5
ethanol

: 929-55-5
octanal oxime

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 2-nitrobenzeneseleninic acid; dihydrogen peroxide at 20℃; for 24h;	85%

: 592-41-6
1-hexene

: 105-36-2
ethyl bromoacetate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
In hexane; water for 6h; Solvent; Irradiation;	77%

: 6414-69-3
ethyl 3-iodopropanoate

: 14402-93-8
dipentylzinc

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With 3-(trifluoromethyl)styrene; bis(acetylacetonate)nickel(II) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at -35℃; for 4h; Substitution;	72%

: 592-41-6
1-hexene

: 4455-13-4
methylthioacetic acid ethyl ester

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
In acetonitrile at 18 - 20℃; for 2.5h;	70%

: 7425-53-8
ethyl 4-iodobutyrate

: lithium di-tert-butylphosphido(n-butyl)cuprate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
In diethyl ether react. of Cu complex with organic electrophile at 0°C, 2 h;	67%
In diethyl ether at 0℃; for 2h;	67 % Chromat.

: 64-17-5
ethanol

: 56519-71-2
1,3-propanediol dicaprylate

A: 106-32-1
octanoic acid ethyl ester

B: 624-13-5
propyl octanoate

Conditions

Conditions	Yield
With Mo(Oxo)/C at 90℃; under 10343.2 Torr; for 2h; Catalytic behavior; Inert atmosphere;	A 66% B 17%

...Expand

: 541-41-3
chloroformic acid ethyl ester

nHeptMg halide/TDA-1: nHeptMg halide/TDA-1

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
In diethyl ether at 0℃; for 3h;	45%

: 929-61-3
ethyl octyl ether

A: 124-07-2
Octanoic acid

B: 106-32-1
octanoic acid ethyl ester

C: 1731-84-6
nonanoic acid methyl ester

D: 2306-88-9
octyl octylate

Conditions

Conditions	Yield
With sodium bromate; sodium hydrogensulfite In water at 20℃; for 16.25h; Oxidation;	A 31% B 7% C 13% D 44%

...Expand

: 64-17-5
ethanol

: 2306-88-9
octyl octylate

A: 111-87-5
octanol

B: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With Mo(Oxo)/C at 90℃; under 10343.2 Torr; for 16h; Catalytic behavior; Inert atmosphere;	A 43% B 40%

...Expand

: 623-73-4
diazoacetic acid ethyl ester

: 110-54-3
hexane

A: 106-32-1
octanoic acid ethyl ester

B: 84612-77-1
3-ethyl-hexanoic acid, ethyl ester

C: 37492-08-3
3-methyl-heptanoic acid ethyl ester

D: octanoyloxy-acetic acid ethyl ester

E: C12H22O4

Conditions

Conditions	Yield
With C15HBBr3F18N6(1-)Ag(1+)C4H8O In water at 20℃; regioselective reaction;	A 23% B 10% C 30% D 7% E 9%

...Expand

: 623-73-4
diazoacetic acid ethyl ester

: 1188-92-7
Trihexylboran; Tri-n-hexylbor

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
With water In tetrahydrofuran

: 592-41-6
1-hexene

: 5187-82-6
(ethoxycarbonylmethyl)dimethylsulfonium bromide

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
(i) BH3, (ii) /BRN= 4161472/, NaH, (iii) aq. H2O2, NaOH; Multistep reaction;

: 13125-66-1
n-heptylmagnesium bromide

: 541-41-3
chloroformic acid ethyl ester

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
(i) MnI2, Et2O, (ii) /BRN= 385653/; Multistep reaction;

: 1883-38-1
tripentylborane

: 140-88-5
ethyl acrylate

: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
(i) I, (electrolysis), (ii) aq. NaOH, H2O2; Multistep reaction;

: 64-17-5
ethanol

: 2264-29-1
2,2,2-trifluoroethyl octanoate

A: 75-89-8
2,2,2-trifluoroethanol

B: 106-32-1
octanoic acid ethyl ester

Conditions

Conditions	Yield
In di-isopropyl ether at 25.5℃; Kinetics; immobilized lipase; various inhibitors and buffers;

...Expand

: 623-73-4
diazoacetic acid ethyl ester

: 110-54-3
hexane

A: 106-32-1
octanoic acid ethyl ester

B: 84612-77-1
3-ethyl-hexanoic acid, ethyl ester

C: 37492-08-3
3-methyl-heptanoic acid ethyl ester

Conditions

Conditions	Yield
RhTMPI at 60℃; Yield given. Yields of byproduct given;
Rhpiv at 60℃; for 0.5h; Yield given. Yields of byproduct given;
RhTPPI at 60℃; for 0.5h; Yield given. Yields of byproduct given;

...Expand

: 106-32-1
octanoic acid ethyl ester

: 536-74-3
phenylacetylene

: 100905-25-7
1-phenyldec-1-yn-3-one

Conditions

Conditions	Yield
Stage #1: phenylacetylene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: octanoic acid ethyl ester With boron trifluoride diethyl etherate In tetrahydrofuran; hexane at -78℃;	100%
With potassium tert-butylate In tetrahydrofuran for 0.0833333h;

: 106-32-1
octanoic acid ethyl ester

: 78510-02-8
<1-2H2>-1-octanol

Conditions

Conditions	Yield
With lithium aluminium deuteride In tetrahydrofuran; diethyl ether at 0 - 20℃; for 5h;	99%
With lithium aluminium deuteride In diethyl ether 1.) room temperature, 30 min 2.) reflux, 2 h;	98%
With lithium aluminium deuteride

: 106-32-1
octanoic acid ethyl ester

: 124-07-2
Octanoic acid

Conditions

Conditions	Yield
With aluminum oxide; potassium hydroxide In toluene for 18h; Product distribution; Ambient temperature;	98%
With AlBrCl3(1-)C5H5NH(1+) at 140℃; for 3h;	95%
With Rhodococcus sp. LKE-028 esterase at 70℃; pH=11; aq. buffer; Enzymatic reaction;

: 67-56-1
methanol

: 106-32-1
octanoic acid ethyl ester

: 111-11-5
methyl octanate

Conditions

Conditions	Yield
scandium tris(trifluoromethanesulfonate) at 64℃; for 8h;	98%
With bromobenzene; hydrogen at 40℃; under 1500.15 Torr; for 3h; Autoclave;	95%
With Dowex DR2030 ion exchange resin at 59.84℃; under 760.051 Torr; for 3h;

: 106-32-1
octanoic acid ethyl ester

: 111-87-5
octanol

Conditions

Conditions	Yield
With C30H34Cl2N2P2Ru; potassium methanolate; hydrogen In tetrahydrofuran at 100℃; under 38002.6 - 76005.1 Torr; for 15h; Reagent/catalyst; Temperature; Pressure; Glovebox; Autoclave;	96%
Stage #1: octanoic acid ethyl ester With C33H58FeN3PSi2; phenylsilane In toluene at 20℃; for 4h; Inert atmosphere; Glovebox; Green chemistry; Stage #2: With sodium hydroxide In toluene for 1h; Green chemistry;	80%
With methanol; sodium tetrahydroborate; sodium ethanolate at 40℃;	80%

: 106-32-1
octanoic acid ethyl ester

: 108-91-8
cyclohexylamine

: 42577-04-8
N-(cyclohexyl)-n-octanoylamide

Conditions

Conditions	Yield
With potassium tert-butylate for 0.0583333h; microwave irradiation;	96%

: 106-32-1
octanoic acid ethyl ester

: 7377-03-9
caprylohydroxamic acid

Conditions

Conditions	Yield
Stage #1: octanoic acid ethyl ester With sodium ethanolate; sodium carbonate In ethanol at 40℃; for 2.5h; Stage #2: With hydroxylamine In ethanol; water	95.7%
With sodium sulfide; hydroxylamine hydrochloride; sodium hydroxide In ethanol at 20 - 45℃; for 3h; Temperature; Concentration;	93.1%
With hydroxylamine hydrochloride; potassium hydroxide In ethanol; water at 5 - 55℃; for 3h; Concentration; Temperature;	91.1%

: 19721-22-3
3-sulfanylpropanol

: 106-32-1
octanoic acid ethyl ester

: Octanoic acid 3-mercapto-propyl ester

Conditions

Conditions	Yield
at 31℃; for 168h; porcine pancreatic lipase;	95.5%

: 106-32-1
octanoic acid ethyl ester

: 629-01-6
n-octanamide

Conditions

Conditions	Yield
With ammonia at 40℃; for 24h; Temperature; Concentration; Enzymatic reaction;	95%
With ammonia; water
Multi-step reaction with 2 steps 1: Candida antarctica lipase B (Novozym 435); 1-butyl-3-methylimidazolium tetrafluoroborate; NH3 / 24 h / 40 °C 2: Candida antarctica lipase B (Novozym 435); 1-butyl-3-methylimidazolium tetrafluoroborate; NH3 / 96 h / 40 °C View Scheme

: 106-32-1
octanoic acid ethyl ester

: 13307-76-1
[bis(phenylthio)methyl]lithium

: 75456-51-8
1,1-Bis-phenylsulfanyl-nonan-2-one

Conditions

Conditions	Yield
	95%

: 106-32-1
octanoic acid ethyl ester

: 62-53-3
aniline

: 6998-10-3
N-phenylhexanamide

Conditions

Conditions	Yield
With potassium tert-butylate for 0.05h; microwave irradiation;	95%

: 542-69-8
1-iodo-butane

: 106-32-1
octanoic acid ethyl ester

: 93314-38-6
5-butyl-dodecan-5-ol

Conditions

Conditions	Yield
With nickel(II) iodide; samarium diiodide In various solvent(s) at 20℃; for 0.5h;	94%

: 106-32-1
octanoic acid ethyl ester

: 109-73-9
N-butylamine

: 24928-30-1
N-butyloctanamide

Conditions

Conditions	Yield
With potassium tert-butylate for 0.116667h; microwave irradiation;	92%

: 67-56-1
methanol

: 109-65-9
1-bromo-butane

: 106-32-1
octanoic acid ethyl ester

: 27610-92-0
2-butyloctanoic acid

Conditions

Conditions	Yield
Stage #1: methanol; 1-bromo-butane; octanoic acid ethyl ester With sodium hydroxide at 20 - 55℃; for 7h; Large scale; Stage #2: With water; sodium carbonate at 70℃; for 6h; Large scale;	91.43%

...Expand

: 106-32-1
octanoic acid ethyl ester

: 67-63-0
isopropyl alcohol

: 5458-59-3
1-methylethyl octanoate

Conditions

Conditions	Yield
scandium tris(trifluoromethanesulfonate) for 132h; Heating;	90%

: 14970-83-3
4-Mercapto-1-butanol

: 106-32-1
octanoic acid ethyl ester

: Octanoic acid 4-mercapto-butyl ester

Conditions

Conditions	Yield
at 30℃; for 48h; lipase from the yeast Candida cylindracea;	88.4%

: 106-32-1
octanoic acid ethyl ester

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

: 189343-54-2
1-Benzotriazol-1-yl-1-phenoxy-nonan-2-one

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 12h;	88%

: 106-32-1
octanoic acid ethyl ester

: 4832-52-4
tris(phenylthio)methane

: ((Z)-2-Ethoxy-non-1-enylsulfanyl)-benzene

Conditions

Conditions	Yield
With bis(cyclopentadienyl)titanium dichloride; 4 A molecular sieve; magnesium; triethyl phosphite In tetrahydrofuran for 3h; Heating;	88%

: 106-32-1
octanoic acid ethyl ester

: 423-39-2
1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane

: 1262844-05-2
n-heptyl n-perfluorobutyl ketone

Conditions

Conditions	Yield
Stage #1: 1-iodo-2,2,3,3,4,4,5,5,5-nonafluorobutane With ethylmagnesium bromide In diethyl ether at -70℃; for 1.5h; Stage #2: octanoic acid ethyl ester In diethyl ether at -70 - -60℃; for 16.5h;	87%

Ethyl caprylate Consensus Reports

Ethyl caprylate(106-32-1) is reported in EPA TSCA Inventory.

Ethyl caprylate Specification

The CAS registry number of Ethyl caprylate is 106-32-1. Its EINECS registry number is 203-385-5. The IUPAC name is ethyl octanoate. In addition, the molecular formula is C₁₀H₂₀O₂. What's more, it is a kind of clear colourless liquid and can be used as pharmaceutical intermediates and food flavors. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.90; (2)ACD/LogD (pH 5.5): 3.9; (3)ACD/LogD (pH 7.4): 3.9; (4)ACD/BCF (pH 5.5): 538.64; (5)ACD/BCF (pH 7.4): 538.64; (6)ACD/KOC (pH 5.5): 3138.1; (7)ACD/KOC (pH 7.4): 3138.1; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.422; (12)Molar Refractivity: 50.15 cm³; (13)Molar Volume: 197 cm³; (14)Polarizability: 19.88 ×10^-24cm³; (15)Surface Tension: 28.3 dyne/cm; (16)Density: 0.874 g/cm³; (17)Flash Point: 75 °C; (18)Enthalpy of Vaporization: 44.38 kJ/mol; (19)Boiling Point: 207.5 °C at 760 mmHg; (20)Vapour Pressure: 0.224 mmHg at 25°C.

Preparation of Ethyl caprylate: it can be prepared by octanoic acid and ethanol through esterification reaction. Add octanoic acid, ethanol and a small amount concentrated sulfuric acid into the reactor. Then this reaction should reflux for 5 hours with haeting. And then after a series of neutralization by sodium hydroxide and distillation you can get the desired product.

Ethyl caprylate can be prepared by octanoic acid and ethanol through esterification reaction

Uses of Ethyl caprylate: it can be used to get 2-methyl-non-1-ene and nonan-2-one. This reaction will need reagent trimethylstannylmethyllithium. The yield is about 58% at reaction temperature of -78 °C.

Ethyl caprylate can be used to get 2-methyl-non-1-ene and nonan-2-one.

When you are using this chemical, please be cautious about it as the following:
It is irritating to 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.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCCCCCC
(2)InChI: InChI=1/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
(3)InChIKey: YYZUSRORWSJGET-UHFFFAOYAU

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	25960mg/kg (25960mg/kg)		Food and Cosmetics Toxicology. Vol. 14, Pg. 763, 1976.

Product Name

Ethyl caprylate

Synthetic route

Ethyl caprylate Consensus Reports

Ethyl caprylate Specification

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