2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate

Base Information

• Chemical Name: 2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate
• CAS No.: 61361-83-9
• Molecular Formula: C₂₅H₄₈O₆
• Molecular Weight: 444.653
• European Community (EC) Number: 262-733-4
• UNII: 3U64BS3C6V
• DSSTox Substance ID: DTXSID20210280
• Nikkaji Number: J122.528F
• Wikidata: Q27258033
• Mol file: 61361-83-9.mol

Synonyms:pentaerythrityl dicaprate;61361-83-9;EINECS 262-733-4;UNII-3U64BS3C6V;3U64BS3C6V;2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate;Pentaerythritol dicaprate;DTXSID20210280;PENTAERYTHRITOL, DIDECANOATE;C25H48O6;C25-H48-O6;Q27258033;DECANOIC ACID, 2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL ESTER

Chemical Property of 2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate

Chemical Property:

• Vapor Pressure: 2.69E-12mmHg at 25°C
• Boiling Point: 504.6°C at 760 mmHg
• PKA: 13.53±0.10(Predicted)
• Flash Point: 151.1°C
• PSA: 93.06000
• Density: 1.003g/cm³
• LogP: 5.32520
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 24
• Exact Mass: 444.34508925
• Heavy Atom Count: 31
• Complexity: 398

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCC

Technology Process of 2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate

There total 8 articles about 2,2-Bis(hydroxymethyl)-1,3-propanediyl didecanoate 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:

2-[4-(5,5-bisdecanoyloxymethyl[1,3]dioxan-2-yl)-3,5-dimethoxyphenoxy]ethylphosphocholine → C25H48O6 (61361-83-9) + C16H26NO8P

Guidance literature:

With water; In d⁽⁴⁾-methanol; at 37 ℃; for 6h; pH=4.5; Time; pH-value; Acidic conditions;

DOI:10.1016/j.tetlet.2017.11.013

Reference yield:

1-decanoic acid (334-48-5) → C25H48O6 (61361-83-9)

Guidance literature:

Multi-step reaction with 8 steps

1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 0 - 20 °C

2: 4-methylmorpholine N-oxide; osmium(VIII) oxide; water / acetone / 15 h / 30 °C

3: lead(IV) tetraacetate / dichloromethane / 1 h / 20 °C

4: potassium borohydride / tetrahydrofuran; methanol / 1 h / 5 °C

5: pyridine / chloroform / 1 h / 20 °C

6: water; sodium hydrogencarbonate / 2 h / 20 °C

7: pyridine / chloroform / 6 h / 40 °C / Sealed tube

8: water / d⁽⁴⁾-methanol / 6 h / 37 °C / pH 4.5 / Acidic conditions

With pyridine; dmap; osmium(VIII) oxide; potassium borohydride; water; lead(IV) tetraacetate; sodium hydrogencarbonate; 4-methylmorpholine N-oxide; dicyclohexyl-carbodiimide; In tetrahydrofuran; methanol; dichloromethane; chloroform; d⁽⁴⁾-methanol; acetone;

DOI:10.1016/j.tetlet.2017.11.013

Reference yield:

decanoic acid 2-(4-allyloxy-2,6-dimethoxyphenyl)-5-decanoyloxymethyl[1,3]dioxan-5-ylmethyl ester → C25H48O6 (61361-83-9) + C16H26NO8P

Guidance literature:

Multi-step reaction with 7 steps

1: 4-methylmorpholine N-oxide; osmium(VIII) oxide; water / acetone / 15 h / 30 °C

2: lead(IV) tetraacetate / dichloromethane / 1 h / 20 °C

3: potassium borohydride / tetrahydrofuran; methanol / 1 h / 5 °C

4: pyridine / chloroform / 1 h / 20 °C

5: water; sodium hydrogencarbonate / 2 h / 20 °C

6: pyridine / chloroform / 6 h / 40 °C / Sealed tube

7: water / d⁽⁴⁾-methanol / 6 h / 37 °C / pH 4.5 / Acidic conditions

With pyridine; osmium(VIII) oxide; potassium borohydride; water; lead(IV) tetraacetate; sodium hydrogencarbonate; 4-methylmorpholine N-oxide; In tetrahydrofuran; methanol; dichloromethane; chloroform; d⁽⁴⁾-methanol; acetone;

DOI:10.1016/j.tetlet.2017.11.013

upstream raw materials:

1-decanoic acid

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