Diisopropyl adipate

Base Information

• Chemical Name: Diisopropyl adipate
• CAS No.: 6938-94-9
• Deprecated CAS: 121879-14-9
• Molecular Formula: C12H22O4
• Molecular Weight: 230.304
• Hs Code.: 29171200
• European Community (EC) Number: 230-072-0
• NSC Number: 56587
• UNII: P7E6YFV72X
• DSSTox Substance ID: DTXSID5027641
• Nikkaji Number: J14.488F
• Wikidata: Q21705003
• NCI Thesaurus Code: C77462
• RXCUI: 1363600
• Metabolomics Workbench ID: 49450
• ChEMBL ID: CHEMBL3184058
• Mol file: 6938-94-9.mol

Synonyms:adipic acid diisopropyl ester;diisopropyl adipate

Chemical Property of Diisopropyl adipate

Chemical Property:

• Vapor Pressure: 0.0192mmHg at 25°C
• Melting Point: -1°C(lit.)
• Refractive Index: 1.434
• Boiling Point: 252.6 °C at 760 mmHg
• PKA: 0[at 20 ℃]
• Flash Point: 109.8 °C
• PSA: 52.60000
• Density: 0.982 g/cm³
• LogP: 2.45000
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: 1000g/L in organic solvents at 20 ℃
• Water Solubility.: 180-500mg/L at 25-26℃
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Diisopropyl 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:

• Canonical SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
• Uses: diisopropyl adipate is a low-viscosity emollient. It increases a preparation’s spreadability.

Technology Process of Diisopropyl adipate

There total 16 articles about Diisopropyl 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%

hexanedioic acid dimethyl ester (627-93-0) + isopropyl alcohol (67-63-0,8013-70-5) → adipic acid diisopropyl ester (6938-94-9,121879-14-9)

Guidance literature:

With tetramethylammonium methyl carbonate; for 8h; Molecular sieve; Reflux; Green chemistry;

DOI:10.1039/c7gc03858e

Reference yield: 89.0%

Adipic acid (124-04-9) + isopropyl alcohol (67-63-0,8013-70-5) → adipic acid diisopropyl ester (6938-94-9,121879-14-9)

Guidance literature:

With thionyl chloride; sodium carbonate; for 2h; Heating;

DOI:10.1080/10426500490459812

Reference yield: 88.0%

carbon monoxide (201230-82-2) + diisopropyl (E)-hex-3-enedioate (90157-48-5) → adipic acid diisopropyl ester (6938-94-9,121879-14-9) + diisopropyl 3-formylhexanedioate

Guidance literature:

With triphenyl phosphite; (acetylacetonato)dicarbonylrhodium (l); hydrogen; In tetrahydrofuran; at 70 ℃; for 16h; under 3750.38 - 15001.5 Torr; Schlenk technique; Autoclave;

DOI:10.1021/acs.joc.6b02939

upstream raw materials:

2-nitrocyclohexanone

isopropyl alcohol

Adipic acid

2,4-dinitro-benzenesulfonic acid 2-oxo-cyclohexyl ester

Downstream raw materials:

isopropyl alcohol

adipic acid isopropyl ester-tetrahydrofurfuryl ester

hexanedioic acid bis-tetrahydrofurfuryl ester

Refernces

• 1、 -. "Preparation process and equipment of diisopropyl adipate". Paragraph 0078-0119. . Retrieved 2021/07/01.
• 2、 Jang, Jun Hee,Ro, Insoo,Christopher, Phillip,Abu-Omar, Mahdi M.. "A Heterogeneous Pt-ReOx/C Catalyst for Making Renewable Adipates in One Step from Sugar Acids". . p. 95 - 109. Retrieved 2021/01/12.