Acetyl tributyl citrate

Base Information

• Chemical Name: Acetyl tributyl citrate
• CAS No.: 77-90-7
• Deprecated CAS: 37070-91-0,791812-73-2,791812-73-2
• Molecular Formula: C20H34O8
• Molecular Weight: 402.485
• Hs Code.: 29181500
• European Community (EC) Number: 201-067-0
• NSC Number: 3894
• UNII: 0ZBX0N59RZ
• DSSTox Substance ID: DTXSID2026446
• Nikkaji Number: J47.372C
• Wikipedia: Acetyltributylcitrate
• Wikidata: Q4673294
• NCI Thesaurus Code: C78760
• RXCUI: 1362881
• Metabolomics Workbench ID: 46390
• ChEMBL ID: CHEMBL1904556
• Mol file: 77-90-7.mol

Synonyms:2-acetyltributylcitrate;acetyl tributyl citrate;acetyltributylcitrate;ATBC plasticizer

Chemical Property of Acetyl tributyl citrate

Chemical Property:

• Appearance/Colour: clear viscous liquid
• Vapor Pressure: 0.26 psi ( 20 °C)
• Melting Point: -59 ºC
• Refractive Index: n20/D 1.443(lit.)
• Boiling Point: 418.2 ºC at 760 mmHg
• Flash Point: 175.1 ºC
• PSA: 105.20000
• Density: 1.08 g/cm³
• LogP: 3.09840
• Storage Temp.: Store below +30°C.
• Solubility.: Not miscible with water, miscible with ethanol (96 per cent) and with methylene chloride.
• Water Solubility.: <0.1 g/100 mL
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 19
• Exact Mass: 402.22536804
• Heavy Atom Count: 28
• Complexity: 476

Purity/Quality:

99% min ^*data from raw suppliers

Tributyl O-Acetylcitrate ^*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: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
• Uses: These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements. Labelled Tributyl O-Acetylcitrate (T772950). Topical pharmaceutical formulation anesthetic surfactant ester. plasticizer flavoring agent

Technology Process of Acetyl tributyl citrate

There total 3 articles about Acetyl tributyl citrate 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: 93.0%

Citroflex-4 (77-94-1) + acetic anhydride (108-24-7) → acetyltributyl citrate (77-90-7)

Guidance literature:

dmap; at 100 ℃; for 24h;

DOI:10.1021/ja075824w

Reference yield: 81.0%

vinyl acetate (108-05-4,9003-20-7) + Citroflex-4 (77-94-1) → acetyltributyl citrate (77-90-7)

Guidance literature:

With potassium tert-butylate; 1-ethyl-3-methylimidazolium tetrafluoroborate; In tetrahydrofuran; at 70 ℃; for 12h; Reagent/catalyst; Solvent; Time; Temperature; Concentration; Inert atmosphere;

DOI:10.1016/j.cclet.2013.11.034

Reference yield: 31.0%

Citroflex-4 (77-94-1) + acetic acid (64-19-7,77671-22-8) → acetyltributyl citrate (77-90-7)

Guidance literature:

[Mes₂NH₂](+)[O₃SC₆F₅](-); In n-heptane; at 115 ℃; for 48h;

DOI:10.1021/ja075824w

upstream raw materials:

Citroflex-4

acetic anhydride

acetic acid

vinyl acetate

Refernces

• 1、 -. "A composite solid acid for catalytic synthesis of acetyl tributyl citrate process". Paragraph 0029. . Retrieved 2017/01/02.
• 2、 Sakakura, Akira,Kawajiri, Kimio,Ohkubo, Takuro,Kosugi, Yuji,Ishihara, Kazuaki. "Widely useful DMAP-catalyzed esterification under auxiliary base- and solvent-free conditions". . p. 14775 - 14779. Retrieved 2008/09/17.