2-Ethoxy-1-pyrroline - ≥95% , CAS No.931-46-4

CAS: 931-46-4 Cat. No.: E1033644 分子式: C₆H₁₁NO 分子量: 113.16 PubChem CID: 10986185

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC1=NCCC1
• IUPAC Name: 5-ethoxy-3,4-dihydro-2H-pyrrole
• InChIKey: PNDRDNIFVDEDDI-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO/c1-2-8-6-4-3-5-7-6/h2-5H2,1H3
• 異性体SMILES: CCOC1=NCCC1
• PubChem CID: 10986185
• 分子量: 113.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboximidic acids and derivatives
      • Subclass Imidoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboximidic acids and derivatives
• Subclass: Imidoesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactones
• Alternative Parents: Pyrrolines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Imidolactone - Pyrroline - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidolactones. These are cyclic organooxygen compounds with the general structure R(=N)OR' where the central carbon atom is part of a ring, and R,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

化学的性質と物理的性質

• 分子量: 113.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 113.084 Da
• Monoisotopic Mass: 113.084 Da
• Topological Polar Surface Area: 21.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.700
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 931-46-4, the molecular formula is C6H11NO, and the molecular weight is 113.16 g/mol. InChIKey PNDRDNIFVDEDDI-UHFFFAOYSA-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.