structure of 4-(4-METHOXY-PHENYL)-3-OXO-BUTYRIC ACID METHYL ESTER

4-(4-METHOXY-PHENYL)-3-OXO-BUTYRIC ACID METHYL ESTER

CAS No.: 100117-84-8
M. Wt: 222.23700
M. Fa: C12H14O4
InChI Key: PVAMNPNXYYKUOX-UHFFFAOYSA-N
Appearance: Solid

Names and Identifiers of 100117-84-8

CAS Number

100117-84-8

MDL Number

MFCD08457127

IUPAC Name

methyl 4-(4-methoxyphenyl)-3-oxobutanoate

InChI

InChI=1S/C12H14O4/c1-15-11-5-3-9(4-6-11)7-10(13)8-12(14)16-2/h3-6H,7-8H2,1-2H3

InChIKey

PVAMNPNXYYKUOX-UHFFFAOYSA-N

Canonical SMILES

COC(=O)CC(=O)CC1=CC=C(OC)C=C1

UNSPSC Code

12352100

Physical and chemical properties of 100117-84-8

Exact Mass

222.08900

H Bond Acceptors

3

H Bond Donors

0

LogP

1.36990

Molecular Formula

C12H14O4

Molecular Weight

222.23700

PSA

52.60000

Safety Information of 100117-84-8

Pictograms

Signal Word

 Warning

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

Applications of 100117-84-8

Methyl 4-(4-methoxyphenyl)-3-oxobutanoate has several applications across different fields:

  • Chemical Research: It serves as an intermediate in synthesizing more complex organic molecules.
  • Biological Studies: The compound is useful in studies involving enzyme-catalyzed reactions and metabolic pathways.
  • Industrial Use: It is utilized in producing specialty chemicals and materials, highlighting its versatility in both academic and commercial settings.

Physical sample testing spectrum (NMR) of 100117-84-8

Physical sample testing spectrum (NMR) of 100117-84-8

Retrosynthesis analysis of 100117-84-8

  • Route#1

    Cas:105-45-3
    Cas:4693-91-8
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  • Route#2

    Cas:4693-91-8
    Cas:79-20-9
    Cas:100117-84-8

  • Route#3

    Cas:104-92-7
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