Diheptyl phthalate

Base Information

• Chemical Name: Diheptyl phthalate
• CAS No.: 3648-21-3
• Deprecated CAS: 275818-86-5
• Molecular Formula: C22H34 O4
• Molecular Weight: 362.51
• Hs Code.: 29173490
• European Community (EC) Number: 222-885-4,271-086-7
• ICSC Number: 0832
• UNII: IE05VO8P8P
• DSSTox Substance ID: DTXSID8040779
• Nikkaji Number: J2.187C
• Wikidata: Q2943515
• Metabolomics Workbench ID: 55012
• ChEMBL ID: CHEMBL2140472
• Mol file: 3648-21-3.mol

Synonyms:diheptyl phthalate

Chemical Property of Diheptyl phthalate

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 1.66E-06mmHg at 25°C
• Melting Point: <40℃
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 396.9°Cat760mmHg
• Flash Point: 211.3°C
• PSA: 52.60000
• Density: 0.997g/cm³
• LogP: 5.94100
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Sparingly soluble in water.
• XLogP3: 8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 362.24570956
• Heavy Atom Count: 26
• Complexity: 344

Purity/Quality:

99.9% ^*data from raw suppliers

Di-n-heptylPhthalate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 36/37/38-63
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Phthalate Esters
• Canonical SMILES: CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
• Inhalation Risk: Evaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly when dispersed.
• Uses: Di-n-heptyl Phthalate is a Phthalate derivative and an organic extract contaminant found in drinking water, which was shown to activate Nrf-2-Mediated Antioxidant response in human cell line. Diheptyl phthalate may be used as an analytical reference standard for the determination of the analyte in water samples by magnetic solid-phase extraction based on magnetic multi-walled carbon nanotubes followed by gas chromatography-tandem mass spectrometry (GC-MS/MS) and in food samples by liquid chromatography-tandem mass spectrometry (LC-MS/MS).

Technology Process of Diheptyl phthalate

There total 3 articles about Diheptyl 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: 90.0%

phthalic anhydride (85-44-9) + n-heptan1ol (111-70-6) → diheptyl phthalate (3648-21-3)

Guidance literature:

With iron(III) sulfate; at 180 - 220 ℃; for 2h;

DOI:10.1080/00397919908085809

Reference yield:

phthalic anhydride (85-44-9) + n-heptan1ol (111-70-6) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → diheptyl phthalate (3648-21-3)

Guidance literature:

With thionyl chloride;

Reference yield:

→ diheptyl phthalate (3648-21-3)

Guidance literature:

ROH, Acyl.;

upstream raw materials:

phthalic anhydride

n-heptan1ol

benzene

Refernces

• 1、 Zhang, Gui-Sheng. "Fe2(SO4)3·xH2O in synthesis: A convenient and efficient catalyst for the esterification of aromatic carboxylic acids with alcohols". . p. 607 - 611. Retrieved 2007/10/03.