Ethyl 3-methyl-2-oxobutyrate - ≥97% , CAS No.20201-24-5

CAS: 20201-24-5 Cat. No.: E302716 Molecular Weight: 144.17 EC Number: 243-587-0

GRADE & PURITY ≥97%

Synonyms

ETHYL3-METHYL-2-OXOBUTYRATE | EN300-20843 | 3-Methyl-2-oxo-butyric acid ethyl ester | Butanoic acid, 3-methyl-2-oxo-, ethyl ester | FT-0637958 | Ethyl 3-methyl-2-oxobutyrate, 97% | SCHEMBL166879 | MFCD00009122 | SY027369 | ethyl-3-methyl-2-oxobutanoate |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Product Introduction

Ethyl 3-methyl-2-oxobutyrate reacts with a variety of allyl halides in the presence of indium to afford hydroxy unsaturated carbonyl compounds. Conformational behaviour of ethyl 3-methyl-2-oxobutyrate was investigated using solution FTIR in combination with ab initio calculations.

Application

Ethyl 3-methyl-2-oxobutyrate was used in the synthesis of (2SR,4SR)-5(S)-(N-Boc)-amino-6-cyclohexyl-4-hydoxy-2-isopropyl hexanoic acid.

Specifications

Synonyms

ETHYL3-METHYL-2-OXOBUTYRATE | EN300-20843 | 3-Methyl-2-oxo-butyric acid ethyl ester | Butanoic acid, 3-methyl-2-oxo-, ethyl ester | FT-0637958 | Ethyl 3-methyl-2-oxobutyrate, 97% | SCHEMBL166879 | MFCD00009122 | SY027369 | ethyl-3-methyl-2-oxobutanoate |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755940
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755940
• Canonical Smiles: CCOC(=O)C(=O)C(C)C
• IUPAC Name: ethyl 3-methyl-2-oxobutanoate
• InChIKey: CKTYYUQUWFEUCO-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C(=O)C(C)C
• Molecular Weight: 144.17
• Reaxy-Rn: 1756668
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756668&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Keto acid - Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Refractive Index: 1.410
• Flash Point(°C): 43.00 ℃
• Boil Point(°C): 62°C 11mm Hg (Lit.)
• Molecular Weight: 144.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1