Benzyl Butyl Phthalate-d4

Base Information

• Chemical Name: Benzyl Butyl Phthalate-d4
• CAS No.: 93951-88-3
• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 316.334
• European Community (EC) Number: 694-271-8
• DSSTox Substance ID: DTXSID60584154
• Nikkaji Number: J1.081.443J
• Wikidata: Q82475789
• Mol file: 93951-88-3.mol

Synonyms:Benzyl Butyl Phthalate-d4;93951-88-3;Phthalic acid, benzylbutyl ester D4;2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate;Phthalic acid, benzylbutyl ester D4 100 microg/mL in Cyclohexane;SCHEMBL1332428;DTXSID60584154;HY-W011338S;MFCD00143880;Benzyl n-butyl phthalate-3,4,5,6-d4;CS-0542348;D99206;Benzyl butyl phthalate-3,4,5,6-d4, 98 atom % D

Chemical Property of Benzyl Butyl Phthalate-d4

Chemical Property:

• Appearance/Colour: UN 3082
• Flash Point: 113 °C
• PSA: 52.60000
• Density: 1.114 g/mL at 25 °C
• LogP: 4.00050
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 316.16126610
• Heavy Atom Count: 23
• Complexity: 374

Purity/Quality:

NLT 98% ^*data from raw suppliers

BenzylButylPhthalate-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T,N
• Statements: 61-50/53-62
• Safety Statements: 53-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCC)C(=O)OCC2=CC=CC=C2)[2H])[2H]
• Uses: Labelled Benzyl Butyl Phthalate (B233555). A phthalate metabolite with genotoxic effect.

Technology Process of Benzyl Butyl Phthalate-d4

There total 3 articles about Benzyl Butyl 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: 96.6%

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9) + benzyl alcohol (100-51-6,185532-71-2) + butan-1-ol (71-36-3) → benzyl butyl phthalate-3,4,5,6-d4 (93951-88-3)

Guidance literature:

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid; butan-1-ol; With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 0.5h;

benzyl alcohol; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1002/jlcr.3930

Reference yield:

o-xylene-d10 (56004-61-6) → benzyl butyl phthalate-3,4,5,6-d4 (93951-88-3)

Guidance literature:

Multi-step reaction with 2 steps

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

2.1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 0.5 h / 20 °C

2.2: 0.5 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

Reference yield:

C15H8(2)H4O4 + butan-1-ol (71-36-3) → benzyl butyl phthalate-3,4,5,6-d4 (93951-88-3)

Guidance literature:

With toluene-4-sulfonic acid;

DOI:10.1002/cjoc.201400564

upstream raw materials:

butan-1-ol

o-xylene-d10

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid

benzyl alcohol

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.