Dihexyl phthalate-3,4,5,6-d4

Base Information

• Chemical Name: Dihexyl phthalate-3,4,5,6-d4
• CAS No.: 1015854-55-3
• Molecular Formula: C6D4[COO(CH2)5CH3]2
• Molecular Weight: 338.48
• European Community (EC) Number: 688-239-2
• DSSTox Substance ID: DTXSID80583588
• Wikidata: Q82475173
• Mol file: 1015854-55-3.mol

Synonyms:Dihexyl phthalate-3,4,5,6-d4;1015854-55-3;Di-n-hexyl phthalate-d4;1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, 1,2-dihexyl ester;dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate;Phthalic acid, bis-hexyl ester D4;Dihexylphthalate-D4;d4-dihexyl phthalate;DTXSID80583588;HY-W011215S;AS-77891;CS-0214196;Dihexyl (~2~H_4_)benzene-1,2-dicarboxylate;D98623;Dihexyl phthalate-3,4,5,6-d4, analytical standard;J-000439;Phthalic Acid Di-n-hexyl Ester (3,4,5,6)-D4

Chemical Property of Dihexyl phthalate-3,4,5,6-d4

Chemical Property:

• PSA: 52.60000
• LogP: 5.16080
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 338.23951642
• Heavy Atom Count: 24
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

Dihexyl phthalate-3,4,5,6-d4 analytical standard ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 61
• Safety Statements: 53-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCCCCC)C(=O)OCCCCCC)[2H])[2H]

Technology Process of Dihexyl phthalate-3,4,5,6-d4

There total 1 articles about Dihexyl phthalate-3,4,5,6-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: 99.0%

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid (87976-26-9) + hexan-1-ol (111-27-3) → dihexyl phthalate-3,4,5,6-d4 (1015854-55-3)

Guidance literature:

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

DOI:10.1002/jlcr.3930

upstream raw materials:

3,4,5,6-tetradeuterophtaloyl dicarboxylic acid

hexan-1-ol

Refernces

• 1、 Xu, Zhongjie,Zhao, Cheng,Sun, Wen,Lei, Wen,Hu, Zuming. "An efficient and general method for the synthesis of stable isotope deuterium labeled phthalate esters". . p. 378 - 384. Retrieved 2021.