structure of 2-(2-Methylpropyl)benzoic acid

2-(2-Methylpropyl)benzoic acid

CAS No.: 100058-55-7
M. Wt: 178.22800
M. Fa: C11H14O2
InChI Key: PSHADDQTSCEAHY-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 2-(2-Methylpropyl)benzoic acid

CAS Number

100058-55-7

EC Number

882-694-2

MDL Number

MFCD19598685

IUPAC Name

2-(2-methylpropyl)benzoic acid

InChI

InChI=1S/C11H14O2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey

PSHADDQTSCEAHY-UHFFFAOYSA-N

Canonical SMILES

CC(C)CC1=CC=CC=C1C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 2-(2-Methylpropyl)benzoic acid

Acidity coefficient

4.15±0.36(Predicted)

Boiling Point

284.3±9.0 °C(Predicted)

Density

1.059±0.06 g/cm3(Predicted)

Exact Mass

178.09900

H Bond Acceptors

2

H Bond Donors

1

LogP

2.58330

Melting Point

64-65 °C

Molecular Formula

C11H14O2

Molecular Weight

178.22800

PSA

37.30000

Safety Information of 2-(2-Methylpropyl)benzoic acid

Pictograms

Signal Word

 Warning

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

Applications of 2-(2-Methylpropyl)benzoic acid

Due to its aromatic properties, 2-(2-Methylpropyl)benzoic acid finds applications in:

  • Flavoring Agents: Used in food products for its sweet and fruity flavor.
  • Fragrance Industry: Incorporated into perfumes and scented products.
  • Pharmaceuticals: Potential use as an immunosuppressive agent in therapeutic formulations.

Interaction Studies of 2-(2-Methylpropyl)benzoic acid

Studies on the interactions of 2-(2-Methylpropyl)benzoic acid with biological systems have highlighted its immunosuppressive effects. Specifically, it has been shown to affect T cell proliferation, indicating a possible mechanism for modulating immune responses. Further research is needed to explore its interactions at the molecular level and its effects on metabolic pathways.

Biological Activity of 2-(2-Methylpropyl)benzoic acid

Research indicates that 2-(2-Methylpropyl)benzoic acid exhibits immunosuppressive properties. It has been shown to inhibit the proliferation of T cells, suggesting potential applications in immunology and therapeutic interventions for autoimmune diseases. Additionally, its presence in various foods raises questions about its metabolic pathways and potential health impacts.

Retrosynthesis analysis of 2-(2-Methylpropyl)benzoic acid

  • Route#1

    Cas:71182-59-7
    Cas:100058-55-7

  • Route#2

    Cas:62723-78-8
    Cas:100058-55-7

  • Route#3

    Cas:57991-54-5
    Cas:100058-55-7