Pentylphenyl octyloxybenzoate

Base Information

• Chemical Name: Pentylphenyl octyloxybenzoate
• CAS No.: 50649-56-4
• Molecular Formula: C26H36 O3
• Molecular Weight: 396.57
• Hs Code.: 2918990090
• European Community (EC) Number: 256-682-7
• UNII: OIC716N0BU
• DSSTox Substance ID: DTXSID80198691
• Nikkaji Number: J261.575D
• Wikidata: Q27285672
• Mol file: 50649-56-4.mol

Synonyms:50649-56-4;pentylphenyl octyloxybenzoate;4-Pentylphenyl 4-(octyloxy)benzoate;4-Pentylphenyl 4-octyloxybenzoate;(4-pentylphenyl) 4-octoxybenzoate;4-PENTYLPHENYL 4-OCTYLOXYBENZOATE, 97;UNII-OIC716N0BU;OIC716N0BU;4-Octyloxybenzoic acid 4-pentylphenyl ester;EINECS 256-682-7;4-Pentylphenyl 4-octyloxybenzoate,97;SCHEMBL3621030;DTXSID80198691;4-Pentylphenyl4-(octyloxy)benzoate;P-PENTYLPHENYL P-OCTYLOXYBENZOATE;BS-47796;4-Pentylphenyl 4-(octyloxy)benzoate, 97%;PENTYLPHENYL OCTYLOXYBENZOATE [INCI];4-(Octyloxy)benzoic acid 4-pentylphenyl ester;4-Octyloxy-benzoic acid 4-pentyl-phenyl ester;F71610;Benzoic acid, 4-(octyloxy)-, 4-pentylphenyl ester;Q27285672

Chemical Property of Pentylphenyl octyloxybenzoate

Chemical Property:

• Vapor Pressure: 9.84E-11mmHg at 25°C
• Melting Point: 53-57 °C
• Boiling Point: 515.5°C at 760 mmHg
• Flash Point: >230 °F
• PSA: 35.53000
• Density: 1.004g/cm³
• LogP: 7.37780
• Storage Temp.: ?20°C
• XLogP3: 9.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 396.26644501
• Heavy Atom Count: 29
• Complexity: 406

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Pentylphenyl 4-(octyloxy)benzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC

Technology Process of Pentylphenyl octyloxybenzoate

There total 9 articles about Pentylphenyl octyloxybenzoate 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:

1-bromo-octane (111-83-1) → 4-pentylphenylester of 4-octyloxybenzoic acid (50649-56-4)

Guidance literature:

Multi-step reaction with 3 steps

1: ethanol / Heating

2: thionyl chloride / 2 h / Heating

3: pyridine / Ambient temperature

With thionyl chloride; In pyridine; ethanol;

DOI:10.1016/S0040-4020(01)92351-8

Reference yield:

4'-hydroxyvalerophenone (2589-71-1) → 4-pentylphenylester of 4-octyloxybenzoic acid (50649-56-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) hydrazine hydrate, 2.) KOH / 1.) diethylene glycol, reflux, 1h; 2.) reflux, 1h

2: pyridine / Ambient temperature

With potassium hydroxide; hydrazine hydrate; In pyridine;

DOI:10.1016/S0040-4020(01)92351-8

Reference yield:

p-octyloxybenzoic acid (2493-84-7) → 4-pentylphenylester of 4-octyloxybenzoic acid (50649-56-4)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 2 h / Heating

2: pyridine / Ambient temperature

With thionyl chloride; In pyridine;

DOI:10.1016/S0040-4020(01)92351-8

upstream raw materials:

4-n-pentylphenol

p-octyloxybenzoic acid

4-octyloxybenzoic acid chloride

1-bromo-octane

Refernces

• 1、 Malthete, Jacques,Canceill, Josette,Gabard, Jacqueline,Jacques, Jean. "RECHERCHES SUR LES SUBSTANCES MESOGENES-VIII; PREPARATION ET PROPERTIES MESOMORPHES DE SERIES ISOMETRIQUES". . p. 2815 - 2821. Retrieved 2007/10/02.