structure of Ethyl 4-nitrobutanoate

Ethyl 4-nitrobutanoate

CAS No.: 2832-16-8
M. Wt: 161.15600
M. Fa: C6H11NO4
InChI Key: JDCIBQNRJNANBE-UHFFFAOYSA-N
Appearance: Pale-yellow Liquid

Names and Identifiers of Ethyl 4-nitrobutanoate

CAS Number

2832-16-8

MDL Number

MFCD00096268

IUPAC Name

ethyl 4-nitrobutanoate

InChI

InChI=1S/C6H11NO4/c1-2-11-6(8)4-3-5-7(9)10/h2-5H2,1H3

InChIKey

JDCIBQNRJNANBE-UHFFFAOYSA-N

Canonical SMILES

CCOC(=O)CCC[N+](=O)[O-]

UNSPSC Code

12352100

Physical and chemical properties of Ethyl 4-nitrobutanoate

Exact Mass

161.06900

H Bond Acceptors

3

H Bond Donors

0

LogP

1.12960

Molecular Formula

C6H11NO4

Molecular Weight

161.15600

PSA

72.12000

Safety Information of Ethyl 4-nitrobutanoate

Pictograms

Signal Word

Warning

Safety Data Sheet

Supports customized editing of SDS information and downloading in PDF documents.

Applications of Ethyl 4-nitrobutanoate

Ethyl 4-nitrobutanoate finds applications in several fields:

  • Organic Synthesis: It serves as a versatile building block for synthesizing complex organic molecules, especially those containing nitrogen.
  • Pharmaceuticals: Its derivatives are often explored for their potential therapeutic effects and are used in drug discovery processes.
  • Chemical Research: The compound is utilized in academic and industrial research for developing new synthetic methodologies and studying reaction mechanisms.

Interaction Studies of Ethyl 4-nitrobutanoate

Interaction studies involving ethyl 4-nitrobutanoate primarily focus on its reactivity with other organic compounds. For instance, its interaction with chiral imines has been studied to understand stereochemical outcomes in asymmetric synthesis. These studies help elucidate the mechanistic pathways and selectivity involved in reactions where ethyl 4-nitrobutanoate is a reactant .

Biological Activity of Ethyl 4-nitrobutanoate

While specific biological activities of ethyl 4-nitrobutanoate are not extensively documented, compounds containing nitro groups often exhibit a range of biological effects. Nitro compounds can act as prodrugs or intermediates in the synthesis of pharmaceuticals, potentially influencing biological pathways. The derivatives formed from ethyl 4-nitrobutanoate may possess significant biological activities due to their structural properties.

Physical sample testing spectrum (NMR) of Ethyl 4-nitrobutanoate

Physical sample testing spectrum (NMR) of Ethyl 4-nitrobutanoate

Retrosynthesis analysis of Ethyl 4-nitrobutanoate

  • Route#1

    Cas:2969-81-5
    Cas:75-52-5
    Cas:2832-16-8
  • Route#2

    Cas:2969-81-5
    Cas:2832-16-8
  • Route#3

    Cas:140-88-5
    Cas:75-52-5
    Cas:2832-16-8