NEOPENTYL GLYCOL DIBENZOATE

Base Information

• Chemical Name: NEOPENTYL GLYCOL DIBENZOATE
• CAS No.: 4196-89-8
• Molecular Formula: C19H20O4
• Molecular Weight: 312.365
• European Community (EC) Number: 224-081-9
• NSC Number: 166504
• UNII: JBP9MR90CQ
• DSSTox Substance ID: DTXSID1038822
• Nikkaji Number: J31.423D
• Wikidata: Q27281424
• ChEMBL ID: CHEMBL3188695
• Mol file: 4196-89-8.mol

Synonyms:1,3-Propanediol,2,2-dimethyl-, dibenzoate (6CI,7CI,8CI,9CI);2,2-Dimethyl-1,3-propanedioldibenzoate;2,2-Dimethyl-1,3-propylene glycol dibenzoate;2,2-Dimethyltrimethylene benzoate;

Chemical Property of NEOPENTYL GLYCOL DIBENZOATE

Chemical Property:

• Vapor Pressure: 8.22E-08mmHg at 25°C
• Melting Point: 45-51 °C (lit.)
• Refractive Index: 1.55
• Boiling Point: 436.2 °C at 760 mmHg
• Flash Point: 215.8 °C
• PSA: 52.60000
• Density: 1.133 g/cm³
• LogP: 3.72660
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• Water Solubility.: 1.16mg/L at 20℃
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 312.13615911
• Heavy Atom Count: 23
• Complexity: 354

Purity/Quality:

99.9% ^*data from raw suppliers

Neopentyl Glycol Dibenzoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2

Technology Process of NEOPENTYL GLYCOL DIBENZOATE

There total 5 articles about NEOPENTYL GLYCOL DIBENZOATE 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: 84.0%

benzoyl chloride (98-88-4) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Guidance literature:

With pyridine; at 20 ℃; for 1h;

DOI:10.1134/S1070363214040252

Reference yield:

hydroxypivalyl hydroxypivalate + benzoic acid (65-85-0,8013-63-6) → benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester (53370-64-2) + benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-25-5) + O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Guidance literature:

hydroxypivalyl hydroxypivalate; benzoic acid; titanium(IV) isopropylate; In xylene; at 220 ℃; for 8h;

With sodium hydroxide; In water; Product distribution / selectivity;

Reference yield:

hydroxypivalyl hydroxypivalate + 2-Ethylhexanoic acid (149-57-5) + benzoic acid (65-85-0,8013-63-6) → benzoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester + benzoic acid 3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester + benzoic acid 3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propyl ester (375855-81-5) + benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester (53370-64-2) + benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-25-5) + 2-ethyl-hexanoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester (23144-57-2) + benzoic acid 3-{3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-24-4) + 2-ethyl-hexanoic acid 2-{2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propoxycarbonyl}-2-methyl-propyl ester (919106-23-3) + bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester (28510-23-8) + O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Guidance literature:

hydroxypivalyl hydroxypivalate; 2-Ethylhexanoic acid; benzoic acid; titanium(IV) isopropylate; In xylene; at 220 ℃; for 8h;

With sodium hydroxide; In water; Product distribution / selectivity;

upstream raw materials:

benzoyl chloride

2,2-Dimethyl-1,3-propanediol

benzoic acid

2-Ethylhexanoic acid

Downstream raw materials:

β-cyclodextrin O,O'-dibenzoyl-2,2-dimethyl-1,3-propylendiol

Refernces

• 1、 Grachev,Charaev,Kurochkina,Batalova,Soboleva,Vasyanina,Nifant'ev. "Inclusion compound of β-cyclodextrin with binuclear guests containing residues of some pharmocologically important aromatic monocarboxylic acids". experimental part. p. 2129 - 2135. Retrieved 2012/03/12.