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| CAS No.: | 122-62-3 |
|---|---|
| Name: | Dioctyl sebacate |
| Article Data: | 11 |
| Molecular Structure: | |
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|
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| Formula: | C26H50O4 |
| Molecular Weight: | 426.681 |
| Synonyms: | Dioctyl Sebacate;Bis(2-ethylhexyl) Sebacate;Dioctyl sebacate;‘Dioctyl’ sebacate;Sebacic Acid Dioctyl Ester;Sebacic acid di(2-ethylhexyl) ester;Sebacic Acid Bis(2-ethylhexyl) Ester;Bis(2-ethylhexyl)sebacate;Di(2-ethylhexyl) Sebacate; |
| EINECS: | 204-558-8 |
| Density: | 0.914 g/cm3 |
| Melting Point: | -55 °C |
| Boiling Point: | 435.51 °C at 760 mmHg |
| Flash Point: | 189.655 °C |
| Solubility: | <0.1 g/L (20 °C) in water |
| Appearance: | colourless or light yellow oily liquid |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 7.62640 |
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| Conditions | Yield |
|---|---|
| With choline chloride; zinc(II) chloride at 110℃; for 16h; | 99% |
| In 5,5-dimethyl-1,3-cyclohexadiene at 160℃; for 2h; Time; Temperature; Concentration; | 99% |
| With titanium(IV) isopropylate at 150 - 215℃; for 3.5h; Reagent/catalyst; Temperature; Large scale; | 97.23% |
- 7327-98-2
decanedioic acid mono-(2-ethyl-hexyl ester)
A
- 111-20-6
1,10-decanedioic acid
B
- 122-62-3
bis(2-ethylhexyl)sebacate
| Conditions | Yield |
|---|---|
| at 175 - 200℃; Equilibrium constant; Disproportionierung; |
- 122-62-3
bis(2-ethylhexyl)sebacate
A
- 111-20-6
1,10-decanedioic acid
B
- 1632-16-2
2-ethyl-1-hexene
C
- 7327-98-2
decanedioic acid mono-(2-ethyl-hexyl ester)
| Conditions | Yield |
|---|---|
| at 260 - 310℃; Rate constant; Pyrolysis; |
| Conditions | Yield |
|---|---|
| at 297 - 333℃; |
| Conditions | Yield |
|---|---|
| at 160 - 190℃; |
- 122-62-3
bis(2-ethylhexyl)sebacate
| Conditions | Yield |
|---|---|
| With oxygen at 200℃; for 1h; Kinetics; study of the high-temperature oxidation of esters, synthetic hydrocarbons and their mixtures; |
- 122-62-3
bis(2-ethylhexyl)sebacate
A
- 34557-54-5
methane
B
- 74-84-0
ethane
C
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
| Conditions | Yield |
|---|---|
| at 143℃; Zeitlicher Verlauf der Autoxydation des fluessigen Esters; |
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Consensus Reports
Specification
The IUPAC name of Dioctyl sebacate is bis(2-ethylhexyl) decanedioate. With the CAS registry number 122-62-3, it is also named as 1-Hexanol, 2-ethyl-, sebacate. The product's categories are Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer. It is colourless or light yellow oily liquid which is soluble in hydrocarbons, alcohols, ketones, esters, chlorine hydrocarbons, insoluble in glycol. Additionally, Bis(2-ethylhexyl) sebacate is flammable by fire, heat and oxidants. It will produce irritative fumes when buring. The storage environment should be ventilate, low-temperature and dry. Keep it separate from fire, heat and oxidants.
The other characteristics of Dioctyl sebacate can be summarized as:
(1)ACD/LogP: 9.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.722; (4)ACD/LogD (pH 7.4): 9.722; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 23; (8)Index of Refraction: 1.454; (9)Molar Refractivity: 125.97 cm3; (10)Molar Volume: 465.428 cm3; (11)Polarizability: 49.939×10-24 cm3; (12)Surface Tension: 32.442 dyne/cm; (13)Enthalpy of Vaporization: 69.181 kJ/mol; (14)Vapour Pressure: 0 mmHg at 25°C; (15)Rotatable Bond Count: 23; (16)Exact Mass: 426.37091; (17)MonoIsotopic Mass: 426.37091; (18)Topological Polar Surface Area: 52.6; (19)Heavy Atom Count: 30.
Preparation of Dioctyl sebacate:
The esterification of sebacic acid and octanol (mass ratio 1:1.6) in the catalysis of sulfuric acid (0.25% of the total mass of sebacic acid and octanol) to get monooctylester, this step esterification is easier. The second step generates double-ester that is more difficult. It must control the higher temperature, about 130 ~ 140 °C and then carry on dehydration under 0.093MPa vacuum, the reaction time is 3 ~ 5h, so it can achieve high yield. Crude ester is neutralized with 2% to 5% soda ash solution, washed under 70 ~ 80 °C, then took off the alcohol under 0.096 ~ 0.097MPa vacuum. When the flash point of crude reaches 205 °C, it is the end. Refined method is vacuum distillation.
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Uses of Dioctyl sebacate:
It is an excellent cold-resistant plasticizer and mainly used to make PVC cables, cold-resistant film, eatheroid, etc. And it also can be applicable to lubricating oils of jet engine and stationary liquid of gas chromatography.
People can use the following data to convert to the molecule structure.
1. SMILES:CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
2. InChI:InChI=1/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3.
The following are the toxicity data of Dioctyl sebacate:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 9500mg/kg (9500mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982. | |
| rabbit | LD50 | intravenous | 540mg/kg (540mg/kg) | U.S. Army, Chemical Corps Medical Laboratories Research Reports. Vol. #256, Pg. 1954, | |
| rat | LD50 | intravenous | 900mg/kg (900mg/kg) | U.S. Army, Chemical Corps Medical Laboratories Research Reports. Vol. #256, Pg. 1954, |