Ethyl 2-(hydroxyimino)-3-oxobutanoate - ≥97% , CAS No.5408-04-8

CAS: 5408-04-8 Cat. No.: E492393 Summenformel: C₆H₉NO₄ Molekulargewicht: 159.14 EG-Nummer: 611-092-2 PubChem CID: 135408775

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1077904 | AKOS005069790 | ethyl-2-(hydroxyimino)-3-oxobutanoate | SCHEMBL8282623 | Ethyl 2-(hydroxyimino)-3-oxobutanoate | STK505578 | J-502629 | Butanoic acid, 2-(hydroxyimino)-3-oxo-, ethyl ester, (Z)- | Butanoic acid, 2-(hydroxyimino)-3-oxo-, et

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL1077904 | AKOS005069790 | ethyl-2-(hydroxyimino)-3-oxobutanoate | SCHEMBL8282623 | Ethyl 2-(hydroxyimino)-3-oxobutanoate | STK505578 | J-502629 | Butanoic acid, 2-(hydroxyimino)-3-oxo-, ethyl ester, (Z)- | Butanoic acid, 2-(hydroxyimino)-3-oxo-, et

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488202854

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202854

Kanonisches Lächeln

CCOC(=O)C(=C(C)O)N=O

IUPAC Name

ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate

InChIKey

HVTHITHXCDMTDK-SNAWJCMRSA-N

INCHI

1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h8H,3H2,1-2H3/b5-4+

Isomere SMILES

CCOC(=O)/C(=C(/C)\O)/N=O

PubChem CID

135408775

Molekulargewicht

159.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Fatty acid esters Vinylogous acids Enoate esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives C-nitroso compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Fatty acid ester - Fatty acyl - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 159.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 159.053 Da
• Monoisotopic Mass: 159.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5408-04-8, the molecular formula is C6H9NO4, and the molecular weight is 159.14 g/mol. InChIKey HVTHITHXCDMTDK-SNAWJCMRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.