3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one

Base Information

• Chemical Name: 3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one
• CAS No.: 267400-83-9
• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.279
• DSSTox Substance ID: DTXSID90400050
• Wikidata: Q82202867
• Mol file: 267400-83-9.mol

Synonyms:3-hydroxy-2-(5-hydroxypentyl)chromen-4-one;3-hydroxy-HOPCO

Chemical Property of 3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one

Chemical Property:

• Melting Point: 112-114 °C
• Boiling Point: 405.9±45.0 °C(Predicted)
• PKA: 9.06±0.20(Predicted)
• PSA: 70.67000
• Density: 1.275±0.06 g/cm3(Predicted)
• LogP: 2.20370
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 248.10485899
• Heavy Atom Count: 18
• Complexity: 335

Purity/Quality:

97% ^*data from raw suppliers

3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)C(=C(O2)CCCCCO)O
• Uses: An iron tridentate chelator which inactivates the iron redox cycle after is complexation.

Technology Process of 3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one

There total 8 articles about 3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one 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: 25.0%

→ 3-hydroxy-2-(5-hydroxypentyl)-4H-chromen-4-one (267400-83-9)

Guidance literature:

Reference yield:

2-(5-hydroxypentyl)chroman-4-one (267400-90-8) + isopentyl nitrite (110-46-3) → 3-hydroxy-2-(5-hydroxypenthyl)-4H-1-benzopyran-4-one + 3-hydroxy-2-(5-hydroxypentyl)-4H-chromen-4-one (267400-83-9)

Guidance literature:

With hydrogenchloride; In ethanol; water;

Reference yield:

2-(5-hydroxypentyl)chroman-4-one (267400-90-8) → 3-hydroxy-2-(5-hydroxypentyl)-4H-chromen-4-one (267400-83-9)

Guidance literature:

With hydrogenchloride; isopentyl nitrite; In ethanol; at 45 - 50 ℃; for 1.5h;

DOI:10.1021/jm021022u

upstream raw materials:

2-(5-hydroxypentyl)chroman-4-one

6-(tetrahydro-2H-pyranyloxy)hexan-1-ol

1,6-hexanediol

6-(tetrahydropyrane-2-yloxy)hexan-1-al

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