Ethyl 6,8-dichlorooctanoate cas no. 1070-64-0
CAS NO. 1070-64-0
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To begin with, let us tell you what is the basic information of Ethyl 6,8-dichlorooctanoate
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Molecular Weight |
241.155 |
MDL NO. |
MFCD01711127 |
|
Density |
1.1±0.1 g/cm3 |
Boiling Point |
288.5±30.0 °C at 760 mmHg |
|
Molecular Formula |
C10H18Cl2O2 |
CAS Number |
1070-64-0 |
Like many stuff, it has many synonyms as follows
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EINECS 435-080-1 |
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Ethyl 6,8-dichlorocaprylate |
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Octanoic acid, 6,8-dichloro-, ethyl ester |
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OCTANOIC ACID,6,8-DICHLORO-,ETHYL ESTER |
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Ethyl 6,8-dichlorooctanoate |
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6,8-Dichlor-octansaeure-ethylester |
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G2YG4VO2 |
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6,8-Dichlorooctanoic acid ethyl ester |
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6,8-Dichloro ethyl caprylate |
The chemical is very special,so we want to show some special properties as follows
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Molecular structure data
1. Molar refractive index: 59.8
2. Molar volume (cm3/mol): 220.2
3. Isometric volume (90.2K): 528.9
4. Surface tension (dyne/cm): 33.2
5. Dielectric constant: None available
6. Polarization rate (10-24cm3): 23.71
7. Single isotope mass: 240.068385 Da
8. Nominal mass: 240 Da
9. Average mass: 241.1547 Da
Computational Chemistry Data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond receptors: 2
4. Number of rotatable chemical bonds: 9
5. Number of tautomers: undetermined
6. Topological molecular polarity surface area (TPSA): 26.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 151
10. Number of Isotope Atoms: 0
11. Determine the number of atomic structure centers: 0
12. Number of uncertain atomic structure centers: 1
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Second, the Synthetic Route we will recommend is the most important for your reference?
Synthesis line of Ethyl 6,8-dichlorooctanoate No.1
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The ratio of the amount of feed material to 6-hydroxy-8-chlorooctanoic acid ethyl ester: bis (trichloromethyl) carbonate: N, N-dimethylformamide is 1:0.34:1.2, and the organic solvent for dissolving bis (trichloromethyl) carbonate is toluene, with a dosage of about twice the mass of bis (trichloromethyl) carbonate.
Dissolve 44.5g (200mmol) of 6-hydroxy-8-chlorooctanoic acid ethyl ester in 17.5g (240mmol) of N, N-dimethylformamide in a 250mL three necked flask equipped with a thermometer, reflux condenser tube, and mechanical stirring. Add an organic solution of bis (trichloromethyl) carbonate dropwise with stirring in an ice water bath (prepared by dissolving 20.2g (68mmol) of bis (trichloromethyl) carbonate in 40g of toluene), slowly raise the temperature to 50 ℃, and react at 50-55 ℃ for 8 hours, Cool to below 30 ℃ and neutralize with alkaline solution until neutral. Steam to remove solvent at atmospheric pressure. Distill and collect the fraction at 172-176 ℃ under a vacuum of 5mm mercury column to obtain 43.67g of 6,8-dichlorooctanoic acid ethyl ester. The molar yield of the product is 90.6%, and the purity is 98.1%.
Synthesis line of Ethyl 6,8-dichlorooctanoate No.2
The organic solvent dichloroethane combines 6-hydroxy-8-chlorooctanoic acid ethyl ester with chlorinated reagent sulfoxide in N, N-dimethylbenzylamine as the binding agent. The molar ratio of 6-hydroxy-8-chlorooctanoic acid ethyl ester, chlorinated reagent, and N, N-dimethylbenzylamine is 1:1.02:0.2. The weight ratio of the organic solvent to 6-hydroxy-8-chlorooctanoic acid ethyl ester is 3:1. N, N-dimethylbenzylamine is added dropwise at a temperature of -5 ℃, and the holding temperature is 85 ℃ for 30 minutes to obtain the reaction solution, Add water for layering, with a weight ratio of 1:0.5 between water and 6-hydroxy-8-chlorooctanoic acid ethyl ester, and an organic phase on the upper layer.
Vacuum distillation collects a fraction with a vacuum degree of 5mmHg and a temperature of 172-176 ℃, which is 6,8-dichlorooctanoic acid ethyl ester. The product has a molar yield of 95.24% and a purity of 96.53%. The lower layer is adjusted to pH 11 by adding liquid alkali, and the upper layer is dehydrated with sodium sulfate to obtain N, N-dimethylbenzylamine. The product has a molar yield of 96.51% and a purity of 99.65%.
Other synthesis lines as follows？
Third, what is the usage of Ethyl 6,8-dichlorooctanoate ? pleas see below
Main Usage:
Ethyl 6,8-dichlorooctanoate is an important organic intermediate for the synthesis of lipoic acid, which is called "universal antioxidant" and is widely used to treat and prevent heart disease, diabetes, Alzheimer's disease and other diseases.
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Other usages as below
A. One kind of raw material for producing ethyl 5-(dithiolan-3-yl)pentanoate， cas no 46353-61-1,which is as follows
B. One kind of raw material for producing 5-(diselenolan-3-yl)pentanoic acid, cas no 6708-13-0 ,which is as follows
C.. One kind of raw material for producing Ethyl 6,8-dichloro caprylate cas no 41443-60-1
,which is as follows
Besides Safety Information is also important when handling it
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Hazard Codes |
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Risk Phrases |
R36/37/38 |
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Safety Phrases |
26-36 |
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WGK Germany |
2 |
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H.S. Code |
2915900090 |
What is the appearance of it ? Please see the picture of Ethyl 6,8-dichlorooctanoate Cas NO 1070-64-0 below
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Specification of it is below
Apperance: light yellow to grey yellow oil liquid
Assay: 98% min by GC
IR identity: conform
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Solubility :Chloroform, Ethyl Acetate (Slightly) |
HNMR picture of Ethyl 6,8-dichlorooctanoate Cas NO 1070-64-0 is as follows,
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Reference of Article cited for your reference below,
