Di-sec-butyl phthalate

Base Information

• Chemical Name: Di-sec-butyl phthalate
• CAS No.: 4489-61-6
• Molecular Formula: C16H22O4
• Molecular Weight: 278.348
• Hs Code.: 2917349000
• NSC Number: 67890
• DSSTox Substance ID: DTXSID80290301
• Nikkaji Number: J559.285B
• Mol file: 4489-61-6.mol

Synonyms:di-sec-butyl phthalate;4489-61-6;dibutan-2-yl benzene-1,2-dicarboxylate;NSC67890;Di-(sec.-butyl)-phthalat;NCIOpen2_003427;SCHEMBL6231293;DTXSID80290301;HAPGVMADJBQOGC-UHFFFAOYSA-N;NSC-67890;Phthalic acid bis-(sec-butyl)-ester;AKOS030254903;1,2-bis(butan-2-yl) benzene-1,2-dicarboxylate;1,2-Benzenedicarboxylic acid, di-sec-butyl ester

Chemical Property of Di-sec-butyl phthalate

Chemical Property:

• Vapor Pressure: 0.00154mmHg at 25°C
• Boiling Point: 295.3°Cat760mmHg
• Flash Point: 153.9°C
• PSA: 52.60000
• Density: 1.05g/cm³
• LogP: 3.59720
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 278.15180918
• Heavy Atom Count: 20
• Complexity: 294

Purity/Quality:

99% ^*data from raw suppliers

Di-sec-butylPhthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC
• Uses: Di-sec-butyl Phthalate, is a chemical constituent of Hypericum perforatum, that has been shown to have inhibitory activity of recombinant human PTP1B along with other compounds.

Technology Process of Di-sec-butyl phthalate

There total 3 articles about Di-sec-butyl phthalate 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: 76.0%

phthalic anhydride (85-44-9) + iso-butanol (78-92-2,15892-23-6) → di-sec-butyl phthalate (4489-61-6)

Guidance literature:

With 1-(4-diphenylphosphinitebutyl)-3-methylimidazolium chloride; In neat (no solvent); at 100 ℃; for 3h; Reagent/catalyst;

DOI:10.1007/s13738-011-0065-0

Reference yield:

phthalic anhydride (85-44-9) + toluene (108-88-3,15644-74-3,16713-13-6) + iso-butanol (78-92-2,15892-23-6) → di-sec-butyl phthalate (4489-61-6)

Guidance literature:

With sulfuric acid; unter Entfernen des entstehenden Wassers;

Reference yield:

→ di-sec-butyl phthalate (4489-61-6)

Guidance literature:

Phthalsaeure, Butylen, Dioxan*BF3, H2SO4, Dioxan, 120grad;

upstream raw materials:

phthalic anhydride

toluene

iso-butanol

Refernces