84604-42-2

Basic information

• Product Name: 1,3-benzodioxol-5-ylmethyl isovalerate
• Synonyms: 1,3-benzodioxol-5-ylmethyl isovalerate;3-Methylbutanoic acid 1,3-benzodioxol-5-ylmethyl ester;Einecs 283-322-6
• CAS NO: 84604-42-2
• Molecular Formula: C13H16O4
• Molecular Weight: 236.26374
• EINECS: 283-322-6
• Mol File: 84604-42-2.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 316.1°C at 760 mmHg
• Flash Point: 136.4°C
• Appearance: /
• Density: 1.162g/cm³
• Vapor Pressure: 0.00042mmHg at 25°C
• Refractive Index: 1.524
• CAS DataBase Reference: 1,3-benzodioxol-5-ylmethyl isovalerate(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-benzodioxol-5-ylmethyl isovalerate(84604-42-2)
• EPA Substance Registry System: 1,3-benzodioxol-5-ylmethyl isovalerate(84604-42-2)

Safety Data

• Hazardous Substances Data: 84604-42-2(Hazardous Substances Data)

Usage

Description

1,3-Benzodioxol-5-ylmethyl isovalerate is a chemical compound with the molecular formula C13H14O4. It is an ester of isovaleric acid and 1,3-benzodioxole-5-methanol, and belongs to the class of benzodioxole compounds.
Used in Fragrance Industry:
1,3-Benzodioxol-5-ylmethyl isovalerate is used as a scent ingredient for its sweet, floral, and slightly fruity aroma. It is added to perfumes, colognes, and other personal care products to impart a pleasant and long-lasting scent.
Used in Food Industry:
1,3-Benzodioxol-5-ylmethyl isovalerate is used as a flavoring agent in various food products, such as beverages, confectioneries, and baked goods.

InChI:InChI=1/C13H16O4/c1-9(2)5-13(14)15-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3

Upstream product

• 495-76-1 piperonol 
• 108-12-3 isopentanoyl chloride 
• 503-74-2 3-methylbutyric acid 

Relevant articles and documents

Novel capsaicin analogues as potential anticancer agents: Synthesis, biological evaluation, and in silico approach

A novel class of benzo[d][1,3]dioxol-5-ylmethyl alkyl/aryl amide and ester analogues of capsaicin were designed, synthesized, and evaluated for their cytotoxic activity against human and murine cancer cell lines (B16F10, SK-MEL-28, NCI-H1299, NCI-H460, SK-BR-3, and MDA-MB-231) and human lung fibroblasts (MRC-5). Three compounds (5f, 6c, and 6e ) selectively inhibited the growth of aggressive cancer cells in the micromolar (mM) range. Furthermore, an exploratory data analysis pointed at the topological and electronic molecular properties as responsible for the discrimination process regarding the set of investigated compounds. The findings suggest that the applied designing strategy, besides providing more potent analogues, indicates the aryl amides and esters as well as the alkyl esters as interesting scaffolds to design and develop novel anticancer agents. 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.