Diethyl Phthalate-d4

Base Information

• Chemical Name: Diethyl Phthalate-d4
• CAS No.: 93952-12-6
• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 226.209
• DSSTox Substance ID: DTXSID40584031
• Nikkaji Number: J1.081.441C
• Wikidata: Q82475660
• Mol file: 93952-12-6.mol

Synonyms:93952-12-6;Diethyl Phthalate-d4;Diethyl phthalate-3,4,5,6-d4;DIETHYL PHTHALATE (RING-D4);diethyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate;Phthalic acid, bis-ethyl ester D4;Phthalic acid, bis-ethyl ester D4 100 microg/mL in Acetonitrile;1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, diethyl ester (9CI);Phthalic acid diethyl ester (3,4,5,6)-D4;Diethyl phthalate-d4;Diethylphthalate-d4;d4-diethyl phthalate;SCHEMBL1331322;HY-Y0284S;DTXSID40584031;AKOS015915694;AS-83340;CS-0214054;1,2-diethyl (?H?)benzene-1,2-dicarboxylate;D98487;Diethyl phthalate-3,4,5,6-d4, 98 atom % D;Diethyl phthalate-3,4,5,6-d4, analytical standard

Chemical Property of Diethyl Phthalate-d4

Chemical Property:

• Vapor Pressure: 0.00167mmHg at 25°C
• Melting Point: -3 °C(lit.)
• Refractive Index: 1.507
• Boiling Point: 294 °C at 760 mmHg
• Flash Point: 160 °C
• PSA: 52.60000
• Density: 1.141 g/cm³
• LogP: 2.04000
• Storage Temp.: Room Temperature
• Solubility.: Acetone (Slightly), Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 226.11431591
• Heavy Atom Count: 16
• Complexity: 223

Purity/Quality:

99% ^*data from raw suppliers

DiethylPhthalate-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCC)C(=O)OCC)[2H])[2H]
• Uses: A phthalate labelled metabolite with genotoxic effect.

Technology Process of Diethyl Phthalate-d4

There total 2 articles about Diethyl Phthalate-d4 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: 98.9%

ethanol (64-17-5) + 3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9) → diethyl phthalate-3,4,5,6-d4 (93952-12-6)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1002/jlcr.3930

Reference yield:

o-xylene-d10 (56004-61-6) → diethyl phthalate-3,4,5,6-d4 (93952-12-6)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium permanganate; water / 2-methyl-propan-1-ol / 20 °C / Reflux

2: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 1 h / 20 °C

With dmap; potassium permanganate; water; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; 2-methyl-propan-1-ol;

DOI:10.1002/jlcr.3930

upstream raw materials:

ethanol

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid

o-xylene-d10

Refernces

• 1、 Wu, Mengxi,Wang, Haoyang,Dong, Guoqing,Musselman, Brian D.,Liu, Charles C.,Guo, Yinlong. "Combination of solid-phase micro-extraction and direct analysis in real time-fourier transform ion cyclotron resonance mass spectrometry for sensitive and rapid analysis of 15 phthalate plasticizers in beverages". supporting information. p. 213 - 219. Retrieved 2015/03/04.