4-Pentyloxybenzoic acid

Base Information

• Chemical Name: 4-Pentyloxybenzoic acid
• CAS No.: 15872-41-0
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 29189900
• European Community (EC) Number: 681-464-7
• NSC Number: 71397
• DSSTox Substance ID: DTXSID7065962
• Nikkaji Number: J26.906I
• Wikidata: Q72500270
• Mol file: 15872-41-0.mol

Synonyms:15872-41-0;4-Pentyloxybenzoic acid;4-n-Pentyloxybenzoic acid;4-(Pentyloxy)benzoic acid;Benzoic acid, 4-(pentyloxy)-;4-Pentoxybenzoic acid;4-n-Amyloxybenzoic acid;p-Pentyloxybenzoic acid;4-Amyloxybenzoic Acid;p-Pentoxybenzoic acid;p-n-Pentyloxybenzoic acid;Benzoic acid, p-(pentyloxy)-;p-(Pentyloxy)benzoic acid;NSC 71397;AI3-12067;p-n-pentoxybenzoic acid;p-n-Amyloxybenzoic acid;SCHEMBL503727;DTXSID7065962;NSC71397;BBL037015;GEO-02094;MFCD00013990;NSC-71397;STK501097;AKOS000119528;UPCMLD0ENAT5641072:001;NCGC00340992-01;AS-40123;A0708;BB 0255267;CS-0152127;FT-0637289;EN300-18114;A25128;AB00626314-03;J-009526;Z57169477;F3146-0009

Chemical Property of 4-Pentyloxybenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 5.46E-05mmHg at 25°C
• Melting Point: 126-128 °C(lit.)
• Refractive Index: 1.5000 (estimate)
• Boiling Point: 333.3 °C at 760 mmHg
• PKA: 4.49±0.10(Predicted)
• Flash Point: 124.6 °C
• PSA: 46.53000
• Density: 1.084 g/cm³
• LogP: 2.95380
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: almost transparency in Methanol
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

98% ^*data from raw suppliers

4-N-PentyloxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-25-24-37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC1=CC=C(C=C1)C(=O)O
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-Pentyloxybenzoic acid

There total 31 articles about 4-Pentyloxybenzoic 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: 98.0%

1-Bromopentane (110-53-2) + 4-hydroxy-benzoic acid (99-96-7) → 4-(pentyloxy)benzoic acid (15872-41-0)

Guidance literature:

With potassium hydroxide; In ethanol; Sonication; Green chemistry;

DOI:10.1134/S0036024421020163

Reference yield: 93.0%

amyl iodide (628-17-1) + 4-hydroxy-benzoic acid (99-96-7) → 4-(pentyloxy)benzoic acid (15872-41-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 60 ℃; for 4h;

Reference yield: 86.4%

4-(n-pentyloxy)benzaldehyde (5736-91-4) → 4-(pentyloxy)benzoic acid (15872-41-0)

Guidance literature:

4-(n-pentyloxy)benzaldehyde; In water; acetonitrile; at 5 ℃; for 0.25h;

With potassium permanganate; In water; acetonitrile; at 20 ℃; for 2h;

DOI:10.1016/j.ejmech.2020.112835

upstream raw materials:

methyl 4-(pent-1-yl)oxybenzoate

4-pentyloxy-benzoic acid ethyl ester

1-Bromopentane

methyl 4-hydroxylbenzoate

Downstream raw materials:

4-pentyloxy-benzoic acid-[3-(2-methyl-piperidino)-propylester]; hydrochloride

4-pentyloxybenzoyl chloride

C₄₆H₅₈O₈

4-formylphenyl 4-pentyloxybenzoate