111393-29-4

Basic information

• Product Name: METHYL 3-(3-OXOPROPYL)BENZOATE
• Synonyms: METHYL 3-(3-OXOPROPYL)BENZOATE;3-(3-Oxo-propyl)-benzoic acid methyl ester;Benzoic acid, 3-(3-oxopropyl)-, Methyl ester;3-(3-Oxo-propyl)-benzoic acid ethyl ester
• CAS NO: 111393-29-4
• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21
• Mol File: 111393-29-4.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 298℃
• Flash Point: 129℃
• Appearance: /
• Density: 1.104
• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.514
• CAS DataBase Reference: METHYL 3-(3-OXOPROPYL)BENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 3-(3-OXOPROPYL)BENZOATE(111393-29-4)
• EPA Substance Registry System: METHYL 3-(3-OXOPROPYL)BENZOATE(111393-29-4)

Safety Data

• Hazardous Substances Data: 111393-29-4(Hazardous Substances Data)

Usage

General Description

Methyl 3-(3-oxopropyl)benzoate is a chemical compound with the molecular formula C12H14O3. It is a colorless to pale yellow liquid with a fruity and sweet aroma, commonly used as a fragrance ingredient in cosmetics and personal care products. METHYL 3-(3-OXOPROPYL)BENZOATE is also known for its antifungal and antimicrobial properties, making it a potential ingredient in pharmaceutical and agricultural products. It is synthesized through the esterification of benzoic acid and 3-oxopropyl alcohol, and it should be handled and stored with proper safety precautions due to its potential flammability and irritant properties.

InChI:InChI=1/C11H12O3/c1-14-11(13)10-6-2-4-9(8-10)5-3-7-12/h2,4,6-8H,3,5H2,1H3

Upstream product

• 4454-05-1 2-methoxy-3,4-dihydro-2H-pyran 
• 6018-41-3 methyl coumalate 
• 1028255-94-8 3-(3-Methoxycarbonyloxy-3-oxo-propyl)-benzoic acid methyl ester 
• 111376-50-2 3-(3-methoxycarbonylphenyl)propanoic acid 
• 358751-00-5 3-(but-3-en-1-yl)benzaldehyde 
• 67073-72-7 3-bromobenzaldehyde dimethyl acetal 
• 358751-02-7 methyl 3-(but-3-en-1-yl)benzoate 
• 85431-06-7 methyl 3-(3-hydroxypropyl)benzoate 

Downstream Products

• 358751-18-5 methyl 1-hydroxyindane-5-carboxylate 
• 1334709-39-5 methyl 3-(3-(4-methoxyphenyl)-3-oxopropyl)benzoate 

Relevant articles and documents

Divergent Diels-Alder methodology from methyl coumalate toward functionalized aromatics

An inverse electron-demand Diels-Alder reaction between methyl coumalate and electron-rich dienophiles produces substituted benzoates. A high-yielding, single-pot procedure transforms readily accessible vinyl ether, ketal, or orthoester dienophiles into functionalized aromatic systems in a versatile route.

Synthesis and biological activity of new 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase inhibitors: 2-oxetanones with a side chain mimicking the folded structure of 1233A.

To mimic the folded side chain conformation of 1233A (1), which is a 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) synthase inhibitor, 1233A analogs with aromatic rings in the side chain were synthesized. The 2-oxetanone moiety was kept intact. Among 1233A and its synthetic analogs, trans-3-hydroxymethyl-4-[2-(7-methoxycarbonyl-1-naphthyl)ethyl]-2-oxe tanone (23) showed the highest HMG-CoA synthase inhibitory activity in vitro. The structure-activity relationship at the side chain is discussed.