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| CAS No.: | 106-32-1 |
|---|---|
| Name: | Ethyl caprylate |
| Article Data: | 92 |
| Molecular Structure: | |
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|
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | Octanoic acid, ethyl ester;Ethyl octanoate;Ethyl n-octanoate;Ethyl octoate;Ethyl octylate; |
| EINECS: | 203-385-5 |
| Density: | 0.868 g/cm3 |
| Melting Point: | -47 °C |
| Boiling Point: | 207.5 °C at 760 mmHg |
| Flash Point: | 75 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 2.91000 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 2351-90-8, 7367-82-0, 42778-93-8
ethyl (2E)-oct-2-enoate
- 106-32-1
octanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride; cobalt acetylacetonate In tetrahydrofuran; hexane at -78 - 0℃; for 2h; | 99.5% |
| Conditions | Yield |
|---|---|
| scandium tris(trifluoromethanesulfonate) for 8h; Heating; | 97% |
| Conditions | Yield |
|---|---|
| With ethanol; (BQ‑NCOP)IrHCl; sodium t-butanolate at 60℃; for 8h; Inert atmosphere; Schlenk technique; Sealed tube; chemoselective reaction; | 97% |
| 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% |
| 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; |
- 106-32-1
octanoic acid ethyl ester
| 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 | 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% |
| 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 | 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 | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene for 1h; desulfonylation; Heating; | 91% |
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Consensus Reports
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.
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.
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. |