Neopentyl glycol diethylhexanoate

Base Information

• Chemical Name: Neopentyl glycol diethylhexanoate
• CAS No.: 28510-23-8
• Molecular Formula: C21H40 O4
• Molecular Weight: 356.546
• Hs Code.: 2915900090
• European Community (EC) Number: 249-060-1
• UNII: U68ZV6W62C
• DSSTox Substance ID: DTXSID20865431
• Nikkaji Number: J250.728E
• Wikidata: Q27290744
• RXCUI: 1307148
• Mol file: 28510-23-8.mol

Synonyms:neopentyl glycol di-iso-octanoate;neopentyl glycol di-isooctanoate;neopentyl glycol diisooctanoate

Chemical Property of Neopentyl glycol diethylhexanoate

Chemical Property:

• Vapor Pressure: 2.39E-07mmHg at 25°C
• Boiling Point: 422.6oC at 760 mmHg
• Flash Point: 195.8oC
• PSA: 52.60000
• Density: 0.931g/cm3
• LogP: 5.53180
• Water Solubility.: 1μg/L at 20℃
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 356.29265975
• Heavy Atom Count: 25
• Complexity: 342

Purity/Quality:

98%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC

Technology Process of Neopentyl glycol diethylhexanoate

There total 5 articles about Neopentyl glycol diethylhexanoate 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: 75.0%

2-Ethylhexanoic acid (149-57-5) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester (28510-23-8)

Guidance literature:

With sulfonated graphene oxide; In toluene; at 110 ℃; for 6h;

DOI:10.2174/1570178614666171130152836

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;

Reference yield:

hydroxypivalyl hydroxypivalate + 2-Ethylhexanoic acid (149-57-5) + 2,2-Dimethyl-1,3-propanediol (126-30-7) + 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; 2,2-Dimethyl-1,3-propanediol; benzoic acid; titanium(IV) isopropylate; at 220 ℃; for 8h;

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

upstream raw materials:

2-Ethylhexanoic acid

2,2-Dimethyl-1,3-propanediol

benzoic acid

Refernces

• 1、 Khatri, Praveen K.,Kumar, Prashant,Nagendramma, Ponnnekanti,Jain, Suman L.. "Sulfonated graphene oxide as an efficient solid acid carbocatalyst for esterification of fatty acids with polyols". . p. 508 - 514. Retrieved 2019/04/29.
• 2、 -. "ESTER COMPOUND AND METHOD FOR PRODUCING THE SAME". Paragraph 0065; 0101-0103. . Retrieved 2016/12/01.