Ethyl trans-4-oxo-2-butenoate - ≥96% , CAS No.2960-66-9

CAS: 2960-66-9 Cat. No.: E189100 Molecular Weight: 128.13 EC Number: 639-696-1

GRADE & PURITY ≥96%

Synonyms

J-017579 | SCHEMBL1138075 | ethyl (E)-4-oxo-2-butenoate | DTXSID501309387 | EN300-2008947 | AKOS015950671 | ethyl-(E)-4-oxobutenoate | LS-13139 | MFCD00236170 | ethyl-4-oxo-trans-2-butenoate | FS-4963 | SCHEMBL1138071 | 4-methoxycarbonylbenzoylchloride |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Ethyl trans-4-oxo-2-butenoate is an intermediate used to synthesize pharmaceutically active molecules. It is also used in the asymmetric catalytic alkynylation of acetaldehyde, producing attractive synthons with broad applications, such as (+)-Tetrahydropyrenophorol.

Specifications

Synonyms

J-017579 | SCHEMBL1138075 | ethyl (E)-4-oxo-2-butenoate | DTXSID501309387 | EN300-2008947 | AKOS015950671 | ethyl-(E)-4-oxobutenoate | LS-13139 | MFCD00236170 | ethyl-4-oxo-trans-2-butenoate | FS-4963 | SCHEMBL1138071 | 4-methoxycarbonylbenzoylchloride |

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504764614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764614
• Canonical Smiles: CCOC(=O)C=CC=O
• IUPAC Name: ethyl (E)-4-oxobut-2-enoate
• InChIKey: SDGAEBKMHIPSAC-ONEGZZNKSA-N
• INCHI: 1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
• Isomeric SMILES: CCOC(=O)/C=C/C=O
• Molecular Weight: 128.13
• Reaxy-Rn: 1756038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756038&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: Enoate esters Enals Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enal - Alpha,beta-unsaturated aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water(2.6 g/L at 25°C).
• Sensitivity: light sensitive
• Flash Point(°F): 154°F
• Flash Point(°C): 68℃
• Boil Point(°C): 184-188°C
• Melt Point(°C): -9°C
• Molecular Weight: 128.130 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 128.047 Da
• Monoisotopic Mass: 128.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1