4-Methylumbelliferyl caprylate

Base Information

• Chemical Name: 4-Methylumbelliferyl caprylate
• CAS No.: 20671-66-3
• Molecular Formula: C18H22 O4
• Molecular Weight: 302.37
• Hs Code.: 2932209090
• European Community (EC) Number: 803-341-0
• DSSTox Substance ID: DTXSID80174718
• Nikkaji Number: J2.140.685F
• Wikidata: Q72492334
• Mol file: 20671-66-3.mol

Synonyms:4-methylumbelliferyl caprylate;4-methylumbelliferyl octanoate;MUCAP

Chemical Property of 4-Methylumbelliferyl caprylate

Chemical Property:

• Appearance/Colour: white to slightly off-white crystalline powder
• Vapor Pressure: 5.59E-08mmHg at 25°C
• Melting Point: 44 °C ± 1 °C
• Refractive Index: 1.527
• Boiling Point: 441.1 °C at 760 mmHg
• Flash Point: 219.7 °C
• PSA: 56.51000
• Density: 1.112 g/cm³
• LogP: 4.36730
• Storage Temp.: Store at 0°C
• Solubility.: Acetonitrile (Slightly), DMSO (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 302.15180918
• Heavy Atom Count: 22
• Complexity: 427

Purity/Quality:

98%min ^*data from raw suppliers

4-Methylumbelliferyl caprylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
• Uses: 4-Methylumbelliferyl Caprylate is a fluorogenic substrate for esterase with C8 activity yielding a blue fluorescent solution upon cleavage. Employed in the identification of Salmonella spp. based on the detection of caprylate esterase.

Technology Process of 4-Methylumbelliferyl caprylate

There total 4 articles about 4-Methylumbelliferyl caprylate 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: 97.5%

sodium 4-methylumbelliferonate (5980-33-6) + n-octanoic acid chloride (111-64-8) → 7-(heptylcarbonyl)oxy-4-methyl-2H-1-benzopyran-2-one (20671-66-3)

Guidance literature:

In dichloromethane; acetone;

Reference yield: 84.0%

7-hydroxy-4-methyl-chromen-2-one (90-33-5,79566-13-5) + Octanoic acid (124-07-2) → 7-(heptylcarbonyl)oxy-4-methyl-2H-1-benzopyran-2-one (20671-66-3)

Guidance literature:

With Novozyme 435; In 1,4-dioxane; at 20 ℃; for 4h; Enzymatic reaction;

Reference yield: 78.0%

7-hydroxy-4-methyl-chromen-2-one (90-33-5,79566-13-5) + n-octanoic acid chloride (111-64-8) → 7-(heptylcarbonyl)oxy-4-methyl-2H-1-benzopyran-2-one (20671-66-3)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 25 ℃; for 2h;

DOI:10.1021/ac048611n

upstream raw materials:

7-hydroxy-4-methyl-chromen-2-one

n-octanoic acid chloride

sodium 4-methylumbelliferonate

Octanoic acid

Downstream raw materials:

7-hydroxy-4-methyl-chromen-2-one

Octanoic acid