1-Pyrenehexanoic acid

Base Information

• Chemical Name: 1-Pyrenehexanoic acid
• CAS No.: 90936-85-9
• Molecular Formula: C₂₂H₂₀O₂
• Molecular Weight: 316.4
• European Community (EC) Number: 685-081-6
• DSSTox Substance ID: DTXSID60238327
• Nikkaji Number: J1.185.137A
• Wikidata: Q83120618
• Mol file: 90936-85-9.mol

Synonyms:6-pyrenylhexanoic acid

Chemical Property of 1-Pyrenehexanoic acid

Chemical Property:

• Vapor Pressure: 5E-13mmHg at 25°C
• Melting Point: 199-201 °C(lit.)
• Refractive Index: 1.731
• Boiling Point: 552.2 °C at 760 mmHg
• PKA: 4.77±0.10, most acidic, temperature: 25°C
• Flash Point: 448.5 °C
• PSA: 37.30000
• Density: 1.238 g/cm³
• LogP: 5.77150
• Solubility.: DMF: soluble
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 316.146329876
• Heavy Atom Count: 24
• Complexity: 445

Purity/Quality:

98%Min ^*data from raw suppliers

6-(1-PYRENYL)HEXANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCC(=O)O

Technology Process of 1-Pyrenehexanoic acid

There total 3 articles about 1-Pyrenehexanoic acid 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:

6-Oxo-6-pyren-1-yl-hexanoic acid → 1-pyrenehexanoic acid (90936-85-9)

Guidance literature:

With hydrazine hydrate;

DOI:10.1021/j100373a036

Reference yield:

ethyl 6-chloro-6-oxohexanoate (1071-71-2) → 1-pyrenehexanoic acid (90936-85-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) Friedel-Crafts reaction

2: hydrazine hydrate

With hydrazine hydrate;

DOI:10.1021/j100373a036

Reference yield:

pyrene (129-00-0) → 1-pyrenehexanoic acid (90936-85-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) Friedel-Crafts reaction

2: hydrazine hydrate

With hydrazine hydrate;

DOI:10.1021/j100373a036

upstream raw materials:

ethyl 6-chloro-6-oxohexanoate

pyrene

Refernces