50652-78-3

Basic information

• Product Name: METHYL 4-METHYL-2-PENTENOATE
• Synonyms: METHYL 4-METHYL-2-PENTENOATE;4-Methyl-2-pentenoic acid methyl ester;Methyl4-methyl-2-pentenoate,97%
• CAS NO: 50652-78-3
• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17
• EINECS: -0
• Mol File: 50652-78-3.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 74-75°C 46mm
• Flash Point: 47°C
• Appearance: /
• Density: 0.905g/cm³
• Vapor Pressure: 5.52mmHg at 25°C
• Refractive Index: 1.4305
• Water Solubility: Not miscible or difficult to mix in water.
• BRN: 1744872
• CAS DataBase Reference: METHYL 4-METHYL-2-PENTENOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 4-METHYL-2-PENTENOATE(50652-78-3)
• EPA Substance Registry System: METHYL 4-METHYL-2-PENTENOATE(50652-78-3)

Safety Data

• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36
• RIDADR: 3272
• HazardClass: 3
• PackingGroup: III
• Hazardous Substances Data: 50652-78-3(Hazardous Substances Data)

Usage

General Description

Methyl 4-methyl-2-pentenoate is a chemical compound with the molecular formula C8H14O2. It is a clear, colorless liquid with a fruity and ester-like odor. Methyl 4-methyl-2-pentenoate is commonly used as a flavoring agent in the food and beverage industry, adding a sweet and fruity flavor to a variety of products such as candies, beverages, and baked goods. It is also used in the production of perfumes and fragrances due to its pleasant aroma. Additionally, it can be used as a solvent in some industrial processes. Methyl 4-methyl-2-pentenoate is considered safe for use in food and consumer products when used in accordance with good manufacturing practices.

InChI:InChI=1/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3/b5-4+

Upstream product

• 78-84-2 isobutyraldehyde 
• 21204-67-1 methyl (triphenylphosphoranylidene)acetate 
• 67-56-1 methanol 
• 10321-71-8 4-methyl-pent-2-enoic acid 
• 116-54-1 dichloroacetic acid methyl ester 
• 273201-10-8 methyl bis(2,6-difluorophenyl)phosphonoacetate 
• 273201-11-9 methyl bis(2,6-dichlorophenyl)phosphonoacetate 

Downstream Products

• 5362-55-0 4-methylpent-2-en-1-ol 
• 461019-79-4 (3R)-1-butyl-2,5-dioxo-3-((1R)-1-hydroxy-2-methylpropyl)-9-benzyl-1,4,9-triazaspiro[5.5]undecane 
• 1217531-78-6 N-tert-butoxycarbonyl-β-(R)-hydroxy-D-leucine 
• 1236003-36-3 methyl (3R,αS)-3-[N-tert-butyldimethylsilyloxy-N-(α-methylbenzyl)amino]-4-methylpentanoate 
• 81569-25-7 methyl 2-amino-5-isopropyl-1,3-thiazole-4-carboxylate 
• 42558-54-3 Methyl 4-methyl-3-oxopentanoate 

Relevant articles and documents

Discovery of 4-[4-({(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5- dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid hydrochloride: A highly potent orally available CCR5 selective antagonist

Based on the original spirodiketopiperazine design framework, further optimization of an orally available CCR5 antagonist was undertaken. Structural hybridization of the hydroxylated analog 4 derived from one of the oxidative metabolites and the new orally available non-hydroxylated benzoic acid analog 5 resulted in another potent orally available CCR5 antagonist 6a as a clinical candidate. Full details of a structure-activity relationship (SAR) study and ADME properties are presented.

A study on the Z-selective Horner-Wadsworth-Emmons (HWE) reaction of methyl diarylphosphonoacetates

Experimental and theoretical studies were conducted to explore the Z-selectivities in the Horner-Wadsworth-Emmons (HWE) reaction employing several methyl diarylphosphonoacetates (3, 4, 5 and 6) and aldehydes. The Z-selectivity depended upon the reaction conditions such as the bases, reaction temperature, and the aromatic substituents on the phosphorus atoms but the almost phosphonoacetates used in the present study showed Z-selectivity in the reactions with both aromatic and aliphatic aldehydes. While the phosphonoacetate (3) with bis(2,4-difluorophenyl)phosphono group showed the highest Z-selectivity in all reaction conditions employed, decrease of the selectivity was observed in the case of some phosphonoacetates with diarylphosphono groups. These experimental results and the theoretical studies calculated by AM1 or 3-21G* ab initio methods suggested that the steric effect in the transition states of the addition steps was important rather than the electronic effect. A different aspect of the reaction courses between the Wittig and HWE reactions in the present computational chemistry was also described.