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

CAS: 5408-04-8 Cat. No.: E492393 Molecular Weight: 159.14 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488202854
• Canonical Smiles: 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+
• Isomeric SMILES: CCOC(=O)/C(=C(/C)\O)/N=O
• PubChem CID: 135408775
• Molecular Weight: 159.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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