2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

Base Information

• Chemical Name: 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
• CAS No.: 6846-50-0
• Deprecated CAS: 53490-81-6,1206955-85-2,939776-40-6
• Molecular Formula: C16H30 O4
• Molecular Weight: 286.412
• Hs Code.: 29156019
• European Community (EC) Number: 229-934-9
• UNII: 4KZA479DWQ
• DSSTox Substance ID: DTXSID1027635
• Nikkaji Number: J15.698A
• Wikidata: Q27162056
• Metabolomics Workbench ID: 130611
• ChEMBL ID: CHEMBL3183335
• Mol file: 6846-50-0.mol

Synonyms:2,2,4-trimethyl-1,3-pentanediol diisobutyrate;Kodaflex TXIB

Chemical Property of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 0.00388mmHg at 25°C
• Melting Point: -70 C
• Refractive Index: n20/D 1.434(lit.)
• Boiling Point: 280 C
• Flash Point: 128 C
• PSA: 52.60000
• Density: 0.941 g/mL at 25 °C(lit.)
• LogP: 3.43560
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 13mg/L at 25℃
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 286.21440943
• Heavy Atom Count: 20
• Complexity: 329

Purity/Quality:

99% ^*data from raw suppliers

2,2,4-Trimethyl-1,3-pentanediol diisobutyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): UN NO.
• Hazard Codes: UN NO.
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
• Uses: Plasticizer. 2,2,4-Trimethyl-1,3-pentanediol Diisobutyrate is a plastic additivea and was found to associate with newly diagnosed asthma. In manufacture of vinyl flooring, toys and other vinyl products.

Technology Process of 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

There total 10 articles about 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate 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: 95.0%

texanol (77-68-9) + isobutyraldehyde (78-84-2) → 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (6846-50-0)

Guidance literature:

With CrO_2.SO₃; at 180 ℃; for 8h; Reagent/catalyst;

Reference yield: 93.0%

texanol (77-68-9) → 2,2,4-trimethylpentan-1,3-diol (144-19-4) + 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (6846-50-0)

Guidance literature:

With Cr₂O₃/SO₄² solid acid catalyst; at 160 ℃; for 6h; Reagent/catalyst; Temperature;

Reference yield: 92.0%

2,4-diisopropyl-5,5-dimethyl-1,3-dioxane (3494-76-6) + isobutyric Acid (79-31-2) → 2,2,4-trimethyl-1,3-pentanediol diisobutyrate (6846-50-0)

Guidance literature:

at 110 ℃; Temperature; Industrial scale;

upstream raw materials:

2,2,4-trimethylpentan-1,3-diol

isobutyric Acid

isobutyraldehyde

texanol

Downstream raw materials:

2,2,4-trimethylpentan-1,3-diol

5-isobutyryloxy-2,4,4-trimethyl-pent-2-ene

2,2,4-trimethyl-pent-3-en-1-ol

Isobuttersaeure-<2,2,4-trimethyl-pentyl-(1)>-ester