Butyl 2-ethylhexyl phthalate

Base Information

• Chemical Name: Butyl 2-ethylhexyl phthalate
• CAS No.: 85-69-8
• Molecular Formula: C20H30 O4
• Molecular Weight: 334.456
• Hs Code.: 2917349000
• European Community (EC) Number: 201-623-2
• UNII: 40AV6S4MYV
• DSSTox Substance ID: DTXSID8026519
• Nikkaji Number: J40.661I
• Wikidata: Q27258316
• Metabolomics Workbench ID: 130693
• ChEMBL ID: CHEMBL3188746
• Mol file: 85-69-8.mol

Synonyms:Butyl 2-ethylhexyl phthalate;85-69-8;1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester;1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate;Phthalic acid, butyl 2-ethylhexyl ester;2-ETHYLHEXYL BUTYL PHTHALATE;UNII-40AV6S4MYV;40AV6S4MYV;DTXSID8026519;HSDB 5251;EINECS 201-623-2;Butyl 2-ethylhexyl phthalate(Technical);1,2-Benzenedicarboxylicacid, 1-butyl 2-(2-ethylhexyl) ester;1,2-Benzenedicarboxylic acid, 1-butyl 2-(2-ethylhexyl) ester;butyl-2-ethylhexylphthalat;SCHEMBL231235;DTXCID506519;CHEMBL3188746;CHEBI:191077;Tox21_200061;CAS-85-69-8;1-Butyl 2-(2-ethylhexyl) phthalate #;NCGC00248509-01;NCGC00257615-01;Phthalic acid, butyl(2-ethylhexyl) ester;2-ETHYLHEXYL BUTYL PHTHALATE [HSDB];Phthalic acid 1-butyl 2-(2-ethylhexyl) ester;Q27258316

Chemical Property of Butyl 2-ethylhexyl phthalate

Chemical Property:

• Vapor Pressure: 2.46E-05mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.4434 (estimate)
• Boiling Point: 359°C at 760 mmHg
• Flash Point: 189.9°C
• PSA: 52.60000
• Density: 1.011g/cm³
• LogP: 5.01670
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 334.21440943
• Heavy Atom Count: 24
• Complexity: 367

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Phthalate Esters
• Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC

Technology Process of Butyl 2-ethylhexyl phthalate

There total 3 articles about Butyl 2-ethylhexyl 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: 43.0%

phthalic anhydride (85-44-9) + 2-Ethylhexyl alcohol (104-76-7) + butan-1-ol (71-36-3) → Di(2-ethylhexyl)phthalate (117-81-7,275818-89-8,50885-87-5,82208-43-3,607374-50-5,8033-53-2) + Phthalic acid dibutyl ester (84-74-2) + 1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester (85-69-8)

Guidance literature:

sulfuric acid; Title compound not separated from byproducts; Heating;

Reference yield: 2.3%

phthalic anhydride (85-44-9) + 2-Ethylhexyl alcohol (104-76-7) → Di(2-ethylhexyl)phthalate (117-81-7,275818-89-8,50885-87-5,82208-43-3,607374-50-5,8033-53-2) + (2-ethylhexyl) hydrogen phthalate (4376-20-9) + 1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester (85-69-8)

Guidance literature:

tetrabutoxytitanium; for 2.5h; Title compound not separated from byproducts; Heating; other catalysts other reaction time degree of esterification estimated by titration with KOH;

Reference yield:

2-Ethylhexyl alcohol (104-76-7) + benzyl n-butyl phthalate (85-68-7) → Di(2-ethylhexyl)phthalate (117-81-7,275818-89-8,50885-87-5,82208-43-3,607374-50-5,8033-53-2) + 1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester (85-69-8)

Guidance literature:

With sulfuric acid; In water; at 140 ℃; for 16h; Time; Inert atmosphere; Autoclave;

DOI:10.1039/d1gc03864h

upstream raw materials:

phthalic anhydride

2-Ethylhexyl alcohol

butan-1-ol

benzyl n-butyl phthalate

Refernces

Enzymatic preparation of cis and trans-3-amino-4-hydroxytetrahydrofurans and cis-3-amino-4-hydroxypyrrolidines

10.1016/j.bmc.2014.05.014

The study focuses on the enzymatic preparation and resolution of cis and trans-3-amino-4-hydroxytetrahydrofurans and cis-3-amino-4-hydroxypyrrolidines, which are important heterocyclic amino alcohols found in bioactive natural products and drugs. The researchers utilized Candida antarctica lipases A and B as catalysts in hydrolytic processes to achieve high enantioselectivity for these heterocycles. The study successfully assigned the absolute configurations of the optically pure heterocycles obtained and demonstrated a convenient biocatalytic approach for preparing all isomers of these compounds. The findings have implications for the synthesis of complex molecules with potential biological activities, as well as for applications in organocatalysis and as chiral auxiliaries.

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