Ethyl 5-(1,3-dioxolan-2-YL)-2-thenoylformate - ≥95% , CAS No.898772-32-2

CAS: 898772-32-2 Cat. No.: E994994 Molecular Weight: 256.27 PubChem CID: 24723450

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=O)C1=CC=C(S1)C2OCCO2
• IUPAC Name: ethyl 2-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]-2-oxoacetate
• InChIKey: PYFVOMDXNHCLQA-UHFFFAOYSA-N
• INCHI: 1S/C11H12O5S/c1-2-14-10(13)9(12)7-3-4-8(17-7)11-15-5-6-16-11/h3-4,11H,2,5-6H2,1H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC=C(S1)C2OCCO2
• PubChem CID: 24723450
• Molecular Weight: 256.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: 2,5-disubstituted thiophenes Alpha-keto acids and derivatives Heteroaromatic compounds 1,3-dioxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - 2,5-disubstituted thiophene - Alpha-keto acid - Keto acid - Meta-dioxolane - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Aldehyde - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
• 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: 256.279 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 256.041 Da
• Monoisotopic Mass: 256.041 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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