DI-N-BUTYL PHTHALATE (RING-D4)

Base Information

• Chemical Name: DI-N-BUTYL PHTHALATE (RING-D4)
• CAS No.: 93952-11-5
• Molecular Formula: C16H18 D4 O4
• Molecular Weight: 282.317
• European Community (EC) Number: 685-197-7
• DSSTox Substance ID: DTXSID70583931
• Nikkaji Number: J1.081.442A
• Wikidata: Q82475542
• Mol file: 93952-11-5.mol

Synonyms:DI-N-BUTYL PHTHALATE-3,4,5,6-D4;DI-N-BUTYL PHTHALATE-D4;DI-N-BUTYL PHTHALATE (RING-D4);DIBUTYL PHTHALATE-3,4,5,6-D4;DIBUTYL PHTHALATE-D4;DIBUTYL PHTHALATE-3,4,5,6-D4, 98 ATOM % D

Chemical Property of DI-N-BUTYL PHTHALATE (RING-D4)

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Melting Point: −35 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Boiling Point: 340 °C(lit.)
• Flash Point: 340 °F
• PSA: 52.60000
• Density: 1.058 g/mL at 25 °C
• LogP: 3.60040
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 282.17691616
• Heavy Atom Count: 20
• Complexity: 271

Purity/Quality:

98%,99%, ^*data from raw suppliers

Dibutyl Phthalate-d4 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,N
• Statements: 61-50-62
• Safety Statements: 53-45-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCC)C(=O)OCCCC)[2H])[2H]
• Uses: Isotope labelled analogue of Dibutyl Phthalate (D429495), a phthalate metabolite with genotoxic effect.

Technology Process of DI-N-BUTYL PHTHALATE (RING-D4)

There total 2 articles about DI-N-BUTYL PHTHALATE (RING-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: 98.5%

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9) + butan-1-ol (71-36-3) → dibutyl phthalate-3,4,5,6-d4 (93952-11-5)

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) → dibutyl phthalate-3,4,5,6-d4 (93952-11-5)

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:

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid

butan-1-ol

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.