Diisobutyl adipate

Base Information

• Chemical Name: Diisobutyl adipate
• CAS No.: 141-04-8
• Deprecated CAS: 53659-85-1
• Molecular Formula: C14H26O4
• Molecular Weight: 258.358
• Hs Code.: 29171200
• European Community (EC) Number: 205-450-3,273-244-0
• NSC Number: 6343
• UNII: 8OPY05ZY7S
• DSSTox Substance ID: DTXSID9036690
• Nikkaji Number: J26.287K
• Wikidata: Q27116236
• Metabolomics Workbench ID: 49455
• ChEMBL ID: CHEMBL3184260
• Mol file: 141-04-8.mol

Synonyms:DIISOBUTYL ADIPATE;141-04-8;Bis(2-methylpropyl) hexanedioate;Isobutyl adipate;Adipic acid, diisobutyl ester;Ftaflex DIBA;Hexanedioic acid, bis(2-methylpropyl) ester;Plasthall DIBA;Adipic acid bis(2-methylpropyl) ester;Diisobutyl hexanedioate;Adipic Acid Diisobutyl Ester;Hexanedioic acid, 1,6-bis(2-methylpropyl) ester;NSC 6343;HSDB 345;Hexanedioic acid, diisobutyl ester;EINECS 205-450-3;UNII-8OPY05ZY7S;BRN 1791084;8OPY05ZY7S;AI3-00995;CCRIS 8265;DTXSID9036690;CHEBI:34708;NSC-6343;1,6-bis(2-methylpropyl) hexanedioate;4-02-00-01962 (Beilstein Handbook Reference);MFCD00053722;Di-iso-butyl adipate;Adipic acid diisobutyl;CRODAMOL DIBA;MATLUBE DIBA;DUB DIBA;KAK DIBA;DBE-IB (Salt/Mix);Diisobutyl adipate, 99%;Bis(2-methylpropyl) ester;SCHEMBL42941;AEC DIISOBUTYL ADIPATE;HALLTRESS DIBA SPECIAL;BIDD:ER0364;di(2-methyl-1-propyl) adipate;CHEMBL3184260;DTXCID7016690;FEMA NO. 4475;DIISOBUTYL ADIPATE [HSDB];DIISOBUTYL ADIPATE [INCI];NSC6343;Tox21_300353;LMFA07010834;ADIPIC ACID DI-ISO-BUTYL ESTER;AKOS015839639;Diisobutyl adipate, analytical standard;Adipic acid, bis(2-methylpropyl) ester;NCGC00248003-01;NCGC00254278-01;CAS-141-04-8;A0706;CS-0090816;FT-0621918;D97831;Q27116236;68954-45-0

Chemical Property of Diisobutyl adipate

Chemical Property:

• Appearance/Colour: White crystal
• Vapor Pressure: 1.75E-07mmHg at 25°C
• Melting Point: -17 °C
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 281.089 °C at 760 mmHg
• Flash Point: 122.617 °C
• PSA: 52.60000
• Density: 0.966 g/cm³
• LogP: 2.94520
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 42.7mg/L at 25℃
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 258.18310931
• Heavy Atom Count: 18
• Complexity: 220

Purity/Quality:

99.5%Min ^*data from raw suppliers

Diisobutyl Adipate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Plastics & Rubber -> Other Plasticizers
• Canonical SMILES: CC(C)COC(=O)CCCCC(=O)OCC(C)C
• Uses: Diisobutyl Adipate can be used in?the yeast two-hybrid assay to identify?ligand-dependent interaction between nuclear hormone receptors and coactivators. It can also be employed in microwave-assisted extraction to determine adipate plasticizers in poly(vinyl chloride). Furthermore,?Diisobutyl Adipate is a useful compound for developing antimicrobial agents as antiseptics. Diisobutyl adipate may be used as an analytical reference standard for the determination of the analyte in poly(vinyl chloride) plastics, human serum and food samples by gas chromatography (GC) based analytical techniques.

Technology Process of Diisobutyl adipate

There total 6 articles about Diisobutyl adipate 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: 98.0%

C14H24O4 → Diisobutyl adipate (141-04-8)

Guidance literature:

With C₃₄H₃₂N₂Ru; hydrogen; In toluene; at 60 ℃; for 18h; under 7500.75 Torr; Autoclave;

DOI:10.1002/cctc.201800525

Reference yield:

Adipic acid (124-04-9) + 2-methyl-propan-1-ol (78-83-1) → Diisobutyl adipate (141-04-8)

Guidance literature:

With 4,4'-bis(3-sulfopropyl) bipyridinium bis(hydrogen sulfate); at 140 ℃; for 0.5h; Reagent/catalyst;

Reference yield:

Adipic acid (124-04-9) + 2-methyl-propan-1-ol (78-83-1) → hexanedioic acid monoisobutyl ester + Diisobutyl adipate (141-04-8)

Guidance literature:

With Candida antarctica lipase immobilized on polyacrylic resin; In 1,4-dioxane; for 3h; Title compound not separated from byproducts; microwave irradiation;

DOI:10.1081/SCC-200061687

upstream raw materials:

2-methyl-propan-1-ol

Adipic acid dichloride

Adipic acid

isobutyl acrylate

Downstream raw materials:

isobutene

Isobutane

Refernces

• 1、 Maity, Pradip K.,Tunge, Jon A.. "Assisted Tandem Catalytic Conversion of Acrylates into Adipic Esters". . p. 3419 - 3423. Retrieved 2018/07/31.
• 2、 Yadav, Ganapati D.,Lathi, Piyush S.. "Synergism of microwaves and immobilized enzyme catalysis in synthesis of adipic acid esters in nonaqueous media". . p. 1699 - 1705. Retrieved 2007/10/03.