Octyl 4-aminobenzoate

Base Information

• Chemical Name: Octyl 4-aminobenzoate
• CAS No.: 14309-41-2
• Molecular Formula: C15H23 N O2
• Molecular Weight: 249.353
• Hs Code.: 2922499990
• NSC Number: 522884
• UNII: IXU7L9I5XU
• DSSTox Substance ID: DTXSID2065751
• Nikkaji Number: J167.714D
• Wikidata: Q81992370
• ChEMBL ID: CHEMBL1465241
• Mol file: 14309-41-2.mol

Synonyms:OCTYL 4-AMINOBENZOATE;14309-41-2;Benzoic acid, 4-amino-, octyl ester;octyl p-aminobenzoate;IXU7L9I5XU;NSC 522884;NSC-522884;Octyl 4-aminobenzoate #;UNII-IXU7L9I5XU;MLS000550521;SCHEMBL769503;CHEMBL1465241;DTXSID2065751;4-AMINO-N-OCTYL BENZOATE;HMS2363M12;NSC522884;STK286002;AKOS001705473;NCGC00247216-01;SMR000114698;BENZOIC ACID, P-AMINO-, OCTYL ESTER

Chemical Property of Octyl 4-aminobenzoate

Chemical Property:

• Vapor Pressure: 2.62E-06mmHg at 25°C
• Refractive Index: 1.5250 (estimate)
• Boiling Point: 390.6°Cat760mmHg
• Flash Point: 226.3°C
• PSA: 52.32000
• Density: 1.017g/cm³
• LogP: 4.36730
• Water Solubility.: 797.9ug/L(37 oC)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 249.172878976
• Heavy Atom Count: 18
• Complexity: 223

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C1=CC=C(C=C1)N

Technology Process of Octyl 4-aminobenzoate

There total 6 articles about Octyl 4-aminobenzoate 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: 75.0%

n-octyl p-nitrobenzoate (6500-50-1) → octyl ester of p-aminobenzoic acid (14309-41-2)

Guidance literature:

With ammonium chloride; zinc; In methanol; for 1h; Reflux;

DOI:10.1021/ic1000842

Reference yield: 48.0%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → octyl ester of p-aminobenzoic acid (14309-41-2)

Guidance literature:

4-amino-benzoic acid; With potassium carbonate; In N,N-dimethyl-formamide; for 0.0833333h; Reflux; Inert atmosphere;

With n-chlorooctane; In N,N-dimethyl-formamide; at 70 - 80 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.carres.2012.08.001

Reference yield:

octanol (111-87-5) → octyl ester of p-aminobenzoic acid (14309-41-2)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / dichloromethane / 0 °C / Inert atmosphere

2: ammonium chloride; zinc / methanol / 1 h / Reflux

With pyridine; ammonium chloride; zinc; In methanol; dichloromethane;

DOI:10.1021/ic1000842

upstream raw materials:

n-octyl p-nitrobenzoate

octanol

4-nitro-benzoyl chloride

4-amino-benzoic acid

Downstream raw materials:

4-[4-hydroxy-3-(n-octyliminomethyl)phenylazo]benzoic acid octyl ester

4-(3-formyl-4-hydroxyphenylazo)benzoic acid octyl ester

C₁₅H₂₂INO₂

C₁₅H₂₁N₃O₂