30414-55-2

Basic information

• Product Name: 5-Methyl-3-oxohexanoic acid methyl ester
• Synonyms: 5-Methyl-3-oxohexanoic acid methyl ester;Hexanoic acid, 5-methyl-3-oxo-, methyl ester
• CAS NO: 30414-55-2
• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.195
• Mol File: 30414-55-2.mol
• Article Data: 13

Chemical Properties

• Boiling Point: 199.4 °C at 760 mmHg
• Flash Point: 75.7 °C
• Appearance: /
• Density: 0.979 g/cm³
• Vapor Pressure: 0.342mmHg at 25°C
• Refractive Index: 1.419
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• PKA: 10.40±0.46(Predicted)
• CAS DataBase Reference: 5-Methyl-3-oxohexanoic acid methyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 5-Methyl-3-oxohexanoic acid methyl ester(30414-55-2)
• EPA Substance Registry System: 5-Methyl-3-oxohexanoic acid methyl ester(30414-55-2)

Safety Data

• Hazardous Substances Data: 30414-55-2(Hazardous Substances Data)

Usage

General Description

5-Methyl-3-oxohexanoic acid methyl ester is a chemical compound with the molecular formula C8H14O3. It is also known as methyl 3-oxo-5-methylhexanoate and is derived from the esterification of 5-Methyl-3-oxohexanoic acid with methanol. 5-Methyl-3-oxohexanoic acid methyl ester is commonly used in organic synthesis and as a building block in the production of various pharmaceuticals, fragrances, and flavoring agents. It is also used as an intermediate in the manufacturing of other chemicals and is known for its fruity odor. Additionally, it has been studied for its potential biological activities, including antimicrobial and antioxidant properties.

InChI:InChI=1/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3

Upstream product

• 57594-16-8 2-acetyl-5-methyl-3-oxo-hexanoic acid methyl ester 
• 104893-36-9 2-acetyl-5-methyl-3-oxo-hexanoic acid ethyl ester 
• 124-41-4 sodium methylate 
• 75-30-9 2-iodo-propane 
• 105-45-3 acetoacetic acid methyl ester 
• 186581-53-3 diazomethane 
• 131991-42-9 5-methyl-3-oxo-hexanoic acid 
• 68797-67-1 5-methyl-hex-2-enoic acid methyl ester 
• 108-10-1 4-methyl-2-pentanone 
• 616-38-6 carbonic acid dimethyl ester 
• 67-56-1 methanol 
• 86238-65-5 2,2-dimethyl-5-(3-methylbutanoyl)-1,3-dioxane-4,6-dione 
• 108-12-3 isopentanoyl chloride 
• 79-20-9 acetic acid methyl ester 

Downstream Products

• 172659-42-6 methyl 2,5-dimethyl-3-oxohexanoate 
• 245727-73-5 (S)-methyl 5-methyl-3-acetamidohexanoate 
• 136744-89-3 (S)-(-)-methyl 3-acetamido-5-methylhexanoate 
• 136744-86-0 (Z)-methyl 3-acetamido-5-methyl-2-hexenoate 
• 136744-87-1 (E)-methyl 3-acetamido-5-methyl-2-hexenoate 
• 4113-63-7 1-chloro-4-methylpentan-2-one 
• 105906-70-5 2,9-dimethyl-decane-4,7-dione dioxime 
• 54277-00-8 2,9-dimethyl-decane-4,7-dione 
• 101425-38-1 2,3-diisovaleryl-succinic acid dimethyl ester 
• 109410-90-4 2,5-diisobutyl-furan-3,4-dicarboxylic acid monomethyl ester 
• 101448-69-5 2,5-diisobutyl-furan-3,4-dicarboxylic acid dimethyl ester 
• 100314-32-7 3-isobutyl-2-isopropyl-cyclopent-2-enone 
• 1006693-15-7 C₂₂H₃₆O₄ 
• 40309-49-7 3-hydroxy-5-methylhexanoic acid 

Relevant articles and documents

Characterization of FabG and FabI of the Streptomyces coelicolor dissociated fatty acid synthase

Streptomyces coelicolor produces fatty acids for both primary metabolism and for biosynthesis of the secondary metabolite undecylprodiginine. The first and last reductive steps during the chain elongation cycle of fatty acid biosynthesis are catalyzed by FabG and FabI. The S. coelicolor genome sequence has one fabI gene (SCO1814) and three likely fabG genes (SCO1815, SCO1345, and SCO1846). We report the expression, purification, and characterization of the corresponding gene products. Kinetic analyses revealed that all three FabGs and FabI are capable of utilizing both straight and branched-chain β-ketoacyl-NAC and enoyl-NAC substrates, respectively. Furthermore, only SCO1345 differentiates between ACPs from both biosynthetic pathways. The data presented provide the first experimental evidence that SCO1815, SCO1346, and SCO1814 have the catalytic capability to process intermediates in both fatty acid and undecylprodiginine biosynthesis.

Chemoenzymatic asymmetric synthesis of pregabalin precursors via asymmetric bioreduction of β-cyanoacrylate esters using ene-reductases

The asymmetric bioreduction of a library of β-cyanoacrylate esters using ene-reductases was studied with the aim to provide a biocatalytic route to precursors for GABA analogues, such as pregabalin. The stereochemical outcome could be controlled by substrate-engineering through size-variation of the ester moiety and by employing stereochemically pure (E)- or (Z)-isomers, which allowed to access both enantiomers of each product in up to quantitative conversion in enantiomerically pure form. In addition, stereoselectivities and conversions could be improved by mutant variants of OPR1, and the utility of the system was demonstrated by preparative-scale applications.

KINESIN INHIBITORS

This invention relates to the compounds of formula (I) shown below. Each variable in formula (I) is defined in the specification. These compounds can be used to treat a kinesin Eg5 protein-mediated disorder.