Neopentyl glycol dicaprylate

Base Information

• Chemical Name: Neopentyl glycol dicaprylate
• CAS No.: 31335-74-7
• Molecular Formula: C₂₁H₄₀O₄
• Molecular Weight: 356.546
• European Community (EC) Number: 250-575-9
• UNII: J888K71638
• DSSTox Substance ID: DTXSID80865593
• Nikkaji Number: J278.094A
• Wikidata: Q27281339
• Mol file: 31335-74-7.mol

Synonyms:Neopentyl glycol dicaprylate;31335-74-7;2,2-Dimethyl-1,3-propanediyl dioctanoate;EINECS 250-575-9;UNII-J888K71638;Octanoic acid, 2,2-dimethyl-1,3-propanediyl ester;Octanoic acid, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester;J888K71638;EC 250-575-9;neopentylglycol dioctanoate;SCHEMBL480307;DTXSID80865593;2,2-Dimethyl-1,3-propanediol dioctanoate;OCTANOIC ACID, 2,2-DIMETHYLTRIMETHYLENE ESTER;Q27281339

Chemical Property of Neopentyl glycol dicaprylate

Chemical Property:

• Vapor Pressure: 1.32E-07mmHg at 25°C
• Boiling Point: 430.3°Cat760mmHg
• Flash Point: 200.6°C
• PSA: 52.60000
• Density: 0.932g/cm³
• LogP: 5.82000
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 18
• Exact Mass: 356.29265975
• Heavy Atom Count: 25
• Complexity: 318

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC

Technology Process of Neopentyl glycol dicaprylate

There total 2 articles about Neopentyl glycol dicaprylate 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: 70.0%

Octanoic acid (124-07-2) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → dioctane acid 2,2-dimethylpropane 1,3-diyl (31335-74-7)

Guidance literature:

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

DOI:10.2174/1570178614666171130152836

Reference yield:

→ dioctane acid 2,2-dimethylpropane 1,3-diyl (31335-74-7)

Guidance literature:

With titanium(IV) isopropylate; at 140 - 145 ℃; Inert atmosphere;

upstream raw materials:

Octanoic acid

2,2-Dimethyl-1,3-propanediol

Refernces

• 1、 -. "ESTER COMPOUND". Paragraph 0070. . Retrieved 2016/10/09.