Di-n-octyl sebacate

Base Information

• Chemical Name: Di-n-octyl sebacate
• CAS No.: 2432-87-3
• Molecular Formula: C26H50O4
• Molecular Weight: 426.681
• Hs Code.: 2917131000
• European Community (EC) Number: 219-411-3
• NSC Number: 16205
• UNII: CG4EO6A0O2
• DSSTox Substance ID: DTXSID0047537
• Nikkaji Number: J45.498B
• Wikipedia: Dioctyl_sebacate
• Wikidata: Q27275447
• ChEMBL ID: CHEMBL3187412
• Mol file: 2432-87-3.mol

Synonyms:Di-n-octyl sebacate;Dioctyl sebacate;2432-87-3;Dioctyl decanedioate;Decanedioic acid, dioctyl ester;Witamol 500;Sebacic acid, dioctyl ester;Sebacic Acid Dioctyl Ester;Sebacic Acid Di-n-octyl Ester;EINECS 219-411-3;UNII-CG4EO6A0O2;1,10-dioctyl decanedioate;CG4EO6A0O2;DTXSID0047537;NSC-16205;Di-n-octylsebacate;Sebacic acid dioctyl;Di-n-octyl Decanedioate;SCHEMBL37168;Dioctyl sebacate, AldrichCPR;decanedioic acid dioctyl ester;CHEMBL3187412;DTXCID8027537;Decanedioic Acid Di-n-octyl Ester;NSC16205;Tox21_300523;MFCD00059269;NSC 16205;AKOS015839870;AT25398;NCGC00248083-01;NCGC00254334-01;BS-32173;CAS-2432-87-3;LS-179174;CS-0187380;FT-0688072;S0028;DECANEDIOIC ACID, 1,10-DIOCTYL ESTER;J-524238;Q27275447

Chemical Property of Di-n-octyl sebacate

Chemical Property:

• Vapor Pressure: 0Pa at 25℃
• Melting Point: -55oC
• Refractive Index: 1.451
• Boiling Point: 442 °C at 760 mmHg
• Flash Point: 198.4 °C
• PSA: 52.60000
• Density: 0.918 g/cm³
• LogP: 7.91460
• Water Solubility.: 3.856ng/L at 25℃
• XLogP3: 9.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 25
• Exact Mass: 426.37091007
• Heavy Atom Count: 30
• Complexity: 345

Purity/Quality:

99% min ^*data from raw suppliers

Di-n-octyl Sebacate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
• Uses: Dioctyl sebacate is used as a plasticizer.

Technology Process of Di-n-octyl sebacate

There total 3 articles about Di-n-octyl 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: 70.0%

1,10-decanedioic acid (111-20-6,26776-29-4) + octanol (111-87-5) → di-octyl sebacate (2432-87-3)

Guidance literature:

With 6H₂O*Na₃[AlMo₆O₁₈(OH)6]; at 160 ℃; Green chemistry;

DOI:10.1007/s11164-021-04570-z

Reference yield:

octanol (111-87-5) + dimethyl sebacate (106-79-6) → di-octyl sebacate (2432-87-3) + octyl methyl sebacate

Guidance literature:

With Candida antarctica lipase B immobilised on acrylic carriers; In neat (no solvent); at 25 ℃; Enzymatic reaction;

DOI:10.1039/c9cy01181a

Reference yield:

→ di-octyl sebacate (2432-87-3)

Guidance literature:

upstream raw materials:

1,10-decanedioic acid

octanol

dimethyl sebacate

Refernces

• 1、 Finnveden, Maja,Semlitsch, Stefan,He, Oscar,Martinelle, Mats. "Mono-substitution of symmetric diesters: Selectivity of: Mycobacterium smegmatis acyltransferase variants". . p. 4920 - 4927. Retrieved 2019/10/05.
• 2、 -. "Cosmetic composition". . . Retrieved 2008/06/13.