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Cas Database |
| Name |
Ethyl caproate |
EINECS | 204-640-3 |
| CAS No. | 123-66-0 | Density | 0.878 g/cm3 |
| PSA | 26.30000 | LogP | 2.12980 |
| 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; |
Article Data | 115 |
Ethyl caproate Synthetic route
| Conditions | Yield |
|---|---|
| With Oxone at 20℃; for 18h; | 95% |
| With oxygen at 100℃; under 3750.38 Torr; for 5h; Autoclave; |
| 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% |
| 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; |
| 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 | 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 | 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% |
| 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 | 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. |
| 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 | 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; |
Ethyl caproate Consensus Reports
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%.
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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%.
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
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