Ethyl 3-methyl-4-nitrobutanoate

Base Information

• Chemical Name: Ethyl 3-methyl-4-nitrobutanoate
• CAS No.: 2985-50-4
• Molecular Formula: C7H13 N O4
• Molecular Weight: 175.185
• DSSTox Substance ID: DTXSID90469682
• Nikkaji Number: J1.738.621B
• Mol file: 2985-50-4.mol

Synonyms:2985-50-4;ETHYL 3-METHYL-4-NITROBUTANOATE;3-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER;3-METHYL-4-NITRO-BUTYRICACIDETHYLESTER;Butanoic acid, 3-methyl-4-nitro-, ethyl ester;SCHEMBL4310347;DTXSID90469682;Oxolan-2-ylmethyl2-hydroxybenzoate;AKOS006290858;AKOS015966026;A876372

Chemical Property of Ethyl 3-methyl-4-nitrobutanoate

Chemical Property:

• PSA: 72.12000
• LogP: 1.37560
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 175.08445790
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

99%min ^*data from raw suppliers

3-METHYL-4-NITRO-BUTYRIC ACID ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(C)C[N+](=O)[O-]

Technology Process of Ethyl 3-methyl-4-nitrobutanoate

There total 7 articles about Ethyl 3-methyl-4-nitrobutanoate 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: 99.2%

nitromethane (75-52-5) + ethyl (E)-crotonate (623-70-1) → 3-methyl-4-nitrobutyric acid ethyl ester (2985-50-4)

Guidance literature:

With 2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 2,8,9-tris(1-methylethyl); In various solvent(s); at -63 ℃; for 0.15h;

DOI:10.1021/jo010228k

Reference yield: 74.0%

nitromethane (75-52-5) + ethyl crotonate (10544-63-5) → 3-methyl-4-nitrobutyric acid ethyl ester (2985-50-4)

Guidance literature:

With N,N,N',N'-tetramethylguanidine; for 48h; Ambient temperature;

DOI:10.1055/s-1989-27443

Reference yield:

ethyl (E)-crotonate (623-70-1) + N,N,N',N'-tetramethylguanidine (80-70-6) → 3-methyl-4-nitrobutyric acid ethyl ester (2985-50-4)

Guidance literature:

In nitromethane;

upstream raw materials:

nitromethane

ethyl crotonate

diethylamine

ethyl (E)-crotonate

Downstream raw materials:

3-methyl-4-nitrobutyraldehyde

(R,S)-3-methyl-4-aminobutyric acid

[(S)-1-(1-benzyl-3-hydroxy-5-methylazepan-4-ylcarbamoyl)-3-methylbutyl]carbamic acid tert-butyl ester

2-[benzyl(3-methyl-4-nitrobutyl)amino]ethanol

Refernces

• 1、 -. "Bisheterocycle substituted oxa-spiro derivative, and preparation method and medical application thereof". Paragraph 0224-0226. . Retrieved 2020/09/23.
• 2、 -. "Protease inhibitors". . . Retrieved 2008/06/13.