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| CAS No.: | 629-82-3 |
|---|---|
| Name: | Dioctyl ether |
| Article Data: | 97 |
| Molecular Structure: | |
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| Formula: | C16H34O |
| Molecular Weight: | 242.445 |
| Synonyms: | Octyl ether(6CI,7CI,8CI);1,1'-Oxybisoctane;Antar;Bis(1-octyl) ether;Caprylic ether;Cetiol OE;Cosmacol OE;Di-n-octyl ether;Dicaprylyl ether;Dioctyl ether;NSC28948;n-Octyl ether; |
| EINECS: | 211-112-6 |
| Density: | 0.81 g/cm3 |
| Melting Point: | -7.6 °C(lit.) |
| Boiling Point: | 286.5 °C at 760 mmHg |
| Flash Point: | 113.5 °C |
| Appearance: | colourless liquid |
| Safety: | 23-24/25 |
| PSA: | 9.23000 |
| LogP: | 5.72400 |
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| Conditions | Yield |
|---|---|
| With 1-Iodooctane at 146℃; | A n/a B n/a C n/a D 100% |
| Conditions | Yield |
|---|---|
| With 1-bromo-octane at 146℃; | A n/a B n/a C n/a D 100% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; aliquat 366 In neat (no solvent) at 20℃; for 2h; | 98% |
| With potassium hydroxide; tetrabutylammomium bromide; potassium carbonate at 158℃; for 0.0152778h; | 90% |
| With sodium In xylene |
| Conditions | Yield |
|---|---|
| With Dimethylphenylsilane In 1,1,2,2-tetrachloroethane at 100℃; for 3h; | 98% |
| With hydrogen; Pd-C | 93% |
| With triethylsilane; bismuth(III) bromide In acetonitrile for 2h; Ambient temperature; | 88% |
| With Dimethylphenylsilane In 1,1,2,2-tetrachloroethane at 100℃; for 3h; chemoselective reaction; |
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal at 160℃; under 760 Torr; for 18h; Etherification; | 97% |
| With hydrogen; palladium on activated charcoal at 160℃; for 10h; atmospheric pressure; | 97% |
| With Pd/Al2O3; hydrogen; ethyl iodide at 60℃; under 15001.5 Torr; for 15h; Sealed tube; |
| Conditions | Yield |
|---|---|
| With yttrium iron garnet In neat (no solvent) at 80℃; for 0.25h; Green chemistry; | 93% |
| With C19H26IrN3O2(2+)*2C2F6NO4S2(1-); hydrogen In toluene at 160℃; for 20h; Reagent/catalyst; Temperature; | 90% |
| With boron tri(hydrogen sulphate); silica gel at 60℃; for 0.116667h; Neat (no solvent); | 87% |
| Conditions | Yield |
|---|---|
| With bismuth(lll) trifluoromethanesulfonate In neat (no solvent) at 100℃; Reagent/catalyst; | A 91% B 6% |
- 111-87-5
octanol
- 100-51-6
benzyl alcohol
A
- 629-82-3
di-n-octyl ether
B
- 103-50-4
dibenzyl ether
C
- 54852-64-1
((octyloxy)methyl)benzene
| Conditions | Yield |
|---|---|
| With copper acetylacetonate; carbon tetrabromide at 150℃; for 8h; Inert atmosphere; Sealed tube; | A 10% B 18% C 82% |
- 14246-16-3
trimethyl(oct-1-yloxy)silane
- 629-82-3
di-n-octyl ether
| Conditions | Yield |
|---|---|
| With sulfuric acid; silica gel In hexane at 20℃; for 0.25h; | 80% |
| With Nafion-H(R) In hexane at 20℃; for 0.333333h; | 80% |
| carbon-based solid acid In hexane at 20℃; for 0.133333h; | 80% |
- 111-85-3
1-Chlorooctane
A
- 111-87-5
octanol
B
- 463-11-6
1-Fluoro-octane
C
- 111-66-0
oct-1-ene
D
- 629-82-3
di-n-octyl ether
E
- 112-32-3
octyl formate
| Conditions | Yield |
|---|---|
| With potassium fluoride; formamide; tetrabutylammomium bromide at 120℃; for 72h; Mechanism; Product distribution; vari. of proportion of reagents, time, also with chlorure de benzyl and chlorure de phenethyl; | A 8% B 72% C 4% D 4% E 4% |
| With potassium fluoride In formamide at 120℃; for 3h; Product distribution; effect of change water to formamide as solvent, reaction time, effect of molar ratio of KF/HCONH2; | A 8.0 % Chromat. B 72.3 % Chromat. C 4.5 % Chromat. D 4.3 % Chromat. E 3.7 % Chromat. |
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Consensus Reports
Specification
The CAS registry number of Dioctyl ether is 629-82-3. In addition, the molecular formula is C16H34O and the molecular weight is 242.44. The systematic name is 1-(octyloxy)octane. What's more, it is a kind of colourless liquid and incompatible with strong oxidizing agents.
Physical properties about this chemical are: (1)ACD/LogP: 7.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.36; (4)ACD/LogD (pH 7.4): 7.36; (5)ACD/BCF (pH 5.5): 229972.92; (6)ACD/BCF (pH 7.4): 229972.92; (7)ACD/KOC (pH 5.5): 239586.97; (8)ACD/KOC (pH 7.4): 239586.97; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.434; (13)Molar Refractivity: 77.91 cm3; (14)Molar Volume: 299 cm3; (15)Polarizability: 30.88 ×10-24cm3; (16)Surface Tension: 28 dyne/cm; (17)Density: 0.81 g/cm3; (18)Flash Point: 113.5 °C; (19)Enthalpy of Vaporization: 50.45 kJ/mol; (20)Boiling Point: 286.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00453 mmHg at 25°C.
Preparation of Dioctyl ether: it can be prepared by octan-1-ol. This reaction is a kind of dehydration reaction. It will need reagents SO4/ZrO2 and carbon monoxide, and solvent hexane. The reaction time is 18 hours at reaction temperature of 150 °C. The yield is about 80% with reaction pressure of 37503 Pa.
Uses of Dioctyl ether: it can be used to get 1-chloro-octane. This reaction will need reagent MoCl5 and solvent CH2Cl2. The reaction time is 3 hours at reaction temperature of 80 °C. The yield is about 93%.
When you are using this chemical, please be cautious about it as the following:
During using it, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). And you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O(CCCCCCCC)CCCCCCCC
(2)Std.InChI: InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
(3)Std.InChIKey: NKJOXAZJBOMXID-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1183mg/kg (1183mg/kg) | Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978. |