Bis(2-ethylhexyl) sebacate

Base Information

• Chemical Name: Bis(2-ethylhexyl) sebacate
• CAS No.: 122-62-3
• Deprecated CAS: 131170-17-7,28986-40-5,28986-40-5
• Molecular Formula: C26H50O4
• Molecular Weight: 426.681
• Hs Code.: 29171390
• European Community (EC) Number: 204-558-8
• ICSC Number: 1290
• NSC Number: 68878
• UNII: U9LS47Q72Q
• DSSTox Substance ID: DTXSID7025055
• Nikkaji Number: J3.617J
• Wikipedia: Dioctyl_sebacate
• Wikidata: Q4387284
• ChEMBL ID: CHEMBL3187356
• Mol file: 122-62-3.mol

Synonyms:bis(2-ethylhexyl sebacate);bis(2-ethylhexyl)sebacateent;DEHS;di(2-ethylhexyl)sebacate;di-2-ethylhexyl sebacate

Chemical Property of Bis(2-ethylhexyl) sebacate

Chemical Property:

• Appearance/Colour: colourless or light yellow oily liquid
• Vapor Pressure: 1.29E-13mmHg at 25°C
• Melting Point: -55 °C
• Refractive Index: n20/D 1.450(lit.)
• Boiling Point: 435.51 °C at 760 mmHg
• Flash Point: 189.655 °C
• PSA: 52.60000
• Density: 0.914 g/cm³
• LogP: 7.62640
• Storage Temp.: 2-8°C
• Solubility.: <1g/l
• Water Solubility.: <0.1 g/L (20℃)
• XLogP3: 9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 23
• Exact Mass: 426.37091007
• Heavy Atom Count: 30
• Complexity: 370

Purity/Quality:

99% ^*data from raw suppliers

Bis(2-ethylhexyl) Sebacate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
• Recent ClinicalTrials: Docetaxel, Oxaliplatin and S-1 (DOS) for Advanced Gastric Cancer
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Uses: In vacuum pumps. Bis(2-ethylhexyl) sebacate is used as a plasticizer. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields. BEHS was used in preparing PVC-membrane anionic-surfactants-selective electrodes.

Technology Process of Bis(2-ethylhexyl) sebacate

There total 2 articles about Bis(2-ethylhexyl) sebacate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

1,10-decanedioic acid (111-20-6,26776-29-4) + 2-Ethylhexyl alcohol (104-76-7) → bis(2-ethylhexyl)sebacate (122-62-3)

Guidance literature:

With choline chloride; zinc(II) chloride; at 110 ℃; for 16h;

DOI:10.1016/j.tetlet.2007.07.159

Reference yield:

decanedioic acid mono-(2-ethyl-hexyl ester) (7327-98-2) → 1,10-decanedioic acid (111-20-6,26776-29-4) + bis(2-ethylhexyl)sebacate (122-62-3)

Guidance literature:

at 175 - 200 ℃; Equilibrium constant; Disproportionierung;

DOI:10.1021/ie50593a036

Reference yield:

bis(2-ethylhexyl)sebacate (122-62-3) → heptan-3-one (106-35-4)

Guidance literature:

at 160 - 190 ℃;

upstream raw materials:

1,10-decanedioic acid

2-Ethylhexyl alcohol

decanedioic acid mono-(2-ethyl-hexyl ester)

Downstream raw materials:

1,10-decanedioic acid

2-ethyl-1-hexene

decanedioic acid mono-(2-ethyl-hexyl ester)

acetaldehyde

Refernces

• 1、 Szelwicka, Anna,Boncel, S?awomir,Jurczyk, Sebastian,Chrobok, Anna. "Exceptionally active and reusable nanobiocatalyst comprising lipase non-covalently immobilized on multi-wall carbon nanotubes for the synthesis of diester plasticizers". . p. 41 - 47. Retrieved 2019/02/07.
• 2、 -. "Preparation method for cold-resistant plasticizer dioctyl sebacate". Paragraph 0020-0025. . Retrieved 2017/02/23.