4-Phenylbutylamine

Base Information

• Chemical Name: 4-Phenylbutylamine
• CAS No.: 13214-66-9
• Molecular Formula: C10H15N
• Molecular Weight: 149.236
• Hs Code.: 2921499090
• European Community (EC) Number: 236-186-7
• UNII: UG8K2LT79Y
• DSSTox Substance ID: DTXSID50157371
• Nikkaji Number: J3.768K
• Wikidata: Q27095130
• Metabolomics Workbench ID: 148773
• ChEMBL ID: CHEMBL79512
• Mol file: 13214-66-9.mol

Synonyms:4-PBA;4-phenylbutylamine

Chemical Property of 4-Phenylbutylamine

Chemical Property:

• Appearance/Colour: clear, colorless liquid.
• Vapor Pressure: 0.0373mmHg at 25°C
• Melting Point: 143°C (estimate)
• Refractive Index: n20/D 1.519(lit.)
• Boiling Point: 240.8 °C at 760 mmHg
• PKA: 10.66±0.10(Predicted)
• Flash Point: 101.7 °C
• PSA: 26.02000
• Density: 0.938g/cm³
• LogP: 2.66830
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Sensitive.: Air Sensitive
• Solubility.: Chloroform, Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 149.120449483
• Heavy Atom Count: 11
• Complexity: 84.9

Purity/Quality:

99% ^*data from raw suppliers

4-Phenylbutylamine ^*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

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Amines, Aromatic
• Canonical SMILES: C1=CC=C(C=C1)CCCCN
• Uses: 4-Phenylbutylamine was used in direct solvent-free amination of multi-walled carbon nanotubes. It was employed as internal standard during solid-phase micro-extraction by GC technique for detection of amphetamines in urine.

Technology Process of 4-Phenylbutylamine

There total 38 articles about 4-Phenylbutylamine 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: 96.0%

N-(4-phenylbutyl)picolinamide (1443771-36-5) → 4-phenyl-1-butylamine (13214-66-9)

Guidance literature:

N-(4-phenylbutyl)picolinamide; With hydrogenchloride; In water; at 20 ℃; for 0.0833333h; Inert atmosphere;

With zinc; In water; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.05.068

Reference yield: 90.0%

2-phenyl-1-pyrroline (700-91-4) → 2-phenyl-1H-pyrrole (3042-22-6) + 4-phenyl-1-butylamine (13214-66-9)

Guidance literature:

With [10%-Pd/Al₂O₃]; In 5,5-dimethyl-1,3-cyclohexadiene; at 150 ℃; for 1.5h; Reagent/catalyst; Time; Concentration; Kinetics; Inert atmosphere;

DOI:10.1007/s10562-014-1469-0

Reference yield: 89.0%

N-(4-phenylbutyl)acetamide (34059-11-5) → 4-phenyl-1-butylamine (13214-66-9)

Guidance literature:

With ammonium bromide; ethylenediamine; at 80 ℃; for 5h; Microwave irradiation; Inert atmosphere; neat (no solvent);

DOI:10.1002/anie.201202354

upstream raw materials:

4-phenylbutyramide

5-phenylpentanitrile

4-phenylbutyronitrile

N-(2-oxo-4-phenyl-butyl)-phthalimide

Downstream raw materials:

Phenylbutyl isothiocyanate

N-phenethyl-4-phenylbutan-1-amine

N-(3-phenylpropyl)-4-phenylbutylamine

3,3'-(4-phenyl-butylimino)-di-propionic acid dimethyl ester

Refernces

• 1、 Broere, Dani?l L. J.,De Bruin, Bas,Reek, Joost N. H.,Lutz, Martin,Dechert, Sebastian,Van Der Vlugt, Jarl Ivar. "Intramolecular redox-active ligand-to-substrate single-electron transfer: Radical reactivity with a palladium(II) complex". . p. 11574 - 11577. Retrieved 2014.
• 2、 Matsubara, Ryosuke,Kim, Hojin,Sakaguchi, Takaya,Xie, Weibin,Zhao, Xufeng,Nagoshi, Yuto,Wang, Chaoyu,Tateiwa, Masahiro,Ando, Akihiro,Hayashi, Masahiko,Yamanaka, Masahiro,Tsuneda, Takao. "Modular Synthesis of Carbon-Substituted Furoxans via Radical Addition Pathway. Useful Tool for Transformation of Aliphatic Carboxylic Acids Based on "build-and-Scrap" Strategy". supporting information. p. 1182 - 1187. Retrieved 2020/02/15.
• 3、 Mészáros, Rebeka,Peng, Bai-Jing,?tv?s, Sándor B.,Yang, Shyh-Chyun,Fül?p, Ferenc. "Continuous-Flow Hydrogenation and Reductive Deuteration of Nitriles: a Simple Access to α,α-Dideutero Amines". . p. 1508 - 1511. Retrieved 2019/11/03.