Butenolide - ≥98% , CAS No.16275-44-8

CAS: 16275-44-8 Cat. No.: B1325230 Molecular Weight: 141.12 PubChem CID: 27790

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C=CC(=O)O1
• IUPAC Name: N-(5-oxo-2H-furan-2-yl)acetamide
• InChIKey: HUSDLVGPEKVWAL-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)
• Isomeric SMILES: CC(=O)NC1C=CC(=O)O1
• PubChem CID: 27790
• Molecular Weight: 141.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Enoate esters Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-furanone - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Lactone - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
• 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: 141.120 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.043 Da
• Monoisotopic Mass: 141.043 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1