Dodecyl phthalate

Base Information

• Chemical Name: Dodecyl phthalate
• CAS No.: 21577-80-0
• Molecular Formula: C20H30 O4
• Molecular Weight: 334.456
• Hs Code.: 2918990090
• European Community (EC) Number: 244-450-8
• UNII: TD6HB31KC4
• DSSTox Substance ID: DTXSID10864998
• Nikkaji Number: J25.901B
• Wikidata: Q27289910
• Mol file: 21577-80-0.mol

Synonyms:Dodecyl phthalate;21577-80-0;Dodecyl hydrogen phthalate;2-dodecoxycarbonylbenzoic acid;Monododecyl phthalate;TD6HB31KC4;1,2-Benzenedicarboxylic acid, monododecyl ester;Monolauryl phthalate;UNII-TD6HB31KC4;SCHEMBL698756;DTXSID10864998;2-(dodecyloxycarbonyl)benzoic acid;EINECS 244-450-8;Phthalic acid hydrogen 1-dodecyl ester;Q27289910

Chemical Property of Dodecyl phthalate

Chemical Property:

• Vapor Pressure: 1.94E-09mmHg at 25°C
• Melting Point: 49.5-50.0 °C
• Boiling Point: 464.8°Cat760mmHg
• PKA: 3.38±0.36(Predicted)
• Flash Point: 155.5°C
• PSA: 63.60000
• Density: 1.04g/cm³
• LogP: 5.46250
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 334.21440943
• Heavy Atom Count: 24
• Complexity: 354

Purity/Quality:

99% ^*data from raw suppliers

DodecylPhthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Phthalate Esters
• Canonical SMILES: CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
• Uses: Dodecyl Phthalate is used in the preparation of Cytarabine (C998100) derivatives as anticancer agents.

Technology Process of Dodecyl phthalate

There total 2 articles about Dodecyl 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:

phthalic anhydride (85-44-9) + 1-dodecyl alcohol (112-53-8) → 2-(dodecyloxycarbonyl)benzoic acid (21577-80-0)

Guidance literature:

at 105 - 110 ℃;

DOI:10.1021/ja01265a094

Reference yield:

→ 2-(dodecyloxycarbonyl)benzoic acid (21577-80-0)

Guidance literature:

Phthalsaeureanhydrid, n-Dodecylalkohol;

Reference yield: 50.0%

2-(dodecyloxycarbonyl)benzoic acid (21577-80-0) → 2-Hydroperoxycarbonyl-benzoic acid dodecyl ester (139049-98-2)

Guidance literature:

With sulfuric acid; dihydrogen peroxide; at 10 ℃; for 1h;

upstream raw materials:

phthalic anhydride

1-dodecyl alcohol

Downstream raw materials:

phthalic acid butyl ester-dodecyl ester

2-Hydroperoxycarbonyl-benzoic acid dodecyl ester

dodecyl 2-((1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)carbamoyl)benzoate

Refernces

• 1、 -. "PRODRUGS BASED ON GEMCITABINE STRUCTURE AS WELL AS SYNTHETIC METHOD AND APPLICATION THEREOF". Page/Page column 8. . Retrieved 2012/03/26.
• 2、 Zhao, Cuirong,Xue, Xiaoxia,Li, Gang,Sun, Cuicui,Sun, Changjun,Qu, Xianjun,Li, Wenbao. "Synthesis and Biological Evaluation of Oral Prodrugs Based on the Structure of Gemcitabine". experimental part. p. 479 - 488. Retrieved 2012/10/07.