Ethyl 3-(benzylamino)butanoate

Base Information

• Chemical Name: Ethyl 3-(benzylamino)butanoate
• CAS No.: 6335-80-4
• Molecular Formula: C13H19NO2
• Molecular Weight: 221.299
• Hs Code.: 2922499990
• NSC Number: 38818
• DSSTox Substance ID: DTXSID40284761
• Nikkaji Number: J605.041G
• Mol file: 6335-80-4.mol

Synonyms:ethyl 3-(benzylamino)butanoate;6335-80-4;ETHYL3-(BENZYLAMINO)BUTANOATE;Butanoic acid, 3-[(phenylmethyl)amino]-, ethyl ester;ethyl 3-[benzylamino]butanoate;NSC38818;SCHEMBL536970;DTXSID40284761;JENQQNDKUFOZAO-UHFFFAOYSA-N;NSC-38818;3-benzylamino-butyric acid ethyl ester;AKOS010984550;SB79751;CS-0361483;FT-0741208;F18052;F1911-3078;4-AMINO-3,5-DICHLORO-N-HYDROXYBENZENECARBOXIMIDAMIDE

Chemical Property of Ethyl 3-(benzylamino)butanoate

Chemical Property:

• Vapor Pressure: 0.000386mmHg at 25°C
• Boiling Point: 317.4°C at 760 mmHg
• PKA: 8.65±0.19(Predicted)
• Flash Point: 145.7°C
• PSA: 38.33000
• Density: 1.017g/cm³
• LogP: 2.50880
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 221.141578849
• Heavy Atom Count: 16
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 3-(benzylamino)butanoate 85% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(C)NCC1=CC=CC=C1

Technology Process of Ethyl 3-(benzylamino)butanoate

There total 14 articles about Ethyl 3-(benzylamino)butanoate 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: 100.0%

ethyl crotonate (10544-63-5) + benzylamine (100-46-9) → ethyl 3-(benzylamino)butanoate (6335-80-4)

Guidance literature:

ytterbium trifluoromethanesulfonate; In acetonitrile; at 30 ℃; for 24h; under 750.06 Torr;

DOI:10.1016/0040-4039(94)02215-W

Reference yield: 97.0%

ethyl (E)-crotonate (623-70-1) + benzylamine (100-46-9) → ethyl 3-(benzylamino)butanoate (6335-80-4)

Guidance literature:

With ytterbium(III) triflate; In tetrahydrofuran; for 6h; Ambient temperature;

DOI:10.1246/cl.1994.827

Reference yield: 87.0%

ethyl (Z)-3-(benzylamino)-2-butenoate (21759-74-0) → ethyl 3-(benzylamino)butanoate (6335-80-4)

Guidance literature:

With sodium tris(acetoxy)borohydride; In acetic acid; for 2h; Ambient temperature;

DOI:10.1021/jo00097a039

upstream raw materials:

ethyl 3-(benzylamino)crotonate

ethyl (E)-crotonate

benzylamine

ethyl crotonate

Downstream raw materials:

3-benzylaminobutyric acid

3-(Benzylamino)-1-butanol

(S)-3-(benzylamino)butanoic acid hydrochloride

C₁₁H₁₄NO₂^(1-)*Na⁽¹⁺⁾

Refernces

• 1、 Jenner, Gerard. "Catalytic High Pressure Synthesis of Hindered β-Aminoesters". . p. 233 - 236. Retrieved 1995.
• 2、 Oliveira, Daniela R.,Luchez, Cibele V.,Bortolotto, Zuner A.,Fernandes, Jo?o P. S.. "Evaluation of β-Aminocarboxylic Acid Derivatives in Hippocampal Excitatory Synaptic Transmission". . . Retrieved 2017/11/10.