Cerbinal - ≥98% , CAS No.65597-42-4

CAS: 65597-42-4 Cat. No.: C1332413 PubChem CID: 13786166

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: COC(=O)C1=COC=C2C1=CC=C2C=O
• IUPAC Name: methyl 7-formylcyclopenta[c]pyran-4-carboxylate
• InChIKey: PNHQFFOWCUDBPX-UHFFFAOYSA-N
• INCHI: 1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3
• 異性体SMILES: COC(=O)C1=COC=C2C1=CC=C2C=O
• PubChem CID: 13786166
• MeSH用語: cerbinal;methyl-1-formyl-6-oxa-6H-indene-4-carboxylate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Methyl esters Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• 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: 204.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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