ethyl N-(3-oxobutanoyl)carbamate - ≥95% , CAS No.7190-58-1

CAS: 7190-58-1 Cat. No.: E1038578 Molecular Weight: 173.17 PubChem CID: 582816

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)NC(=O)CC(=O)C
• IUPAC Name: ethyl N-(3-oxobutanoyl)carbamate
• InChIKey: KTKYFDJHFHNAOV-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO4/c1-3-12-7(11)8-6(10)4-5(2)9/h3-4H2,1-2H3,(H,8,10,11)
• Isomeric SMILES: CCOC(=O)NC(=O)CC(=O)C
• PubChem CID: 582816
• Molecular Weight: 173.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: 1,3-dicarbonyl compounds Dicarboximides Carbamate esters Organic carbonic acids and derivatives Ketones Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - 1,3-dicarbonyl compound - Dicarboximide - Carbamic acid ester - Ketone - Carbonic acid derivative - Carboxylic acid derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 173.170 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 173.069 Da
• Monoisotopic Mass: 173.069 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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