Ethyl 8-oxo-8-[3-(3-pyrrolinomethyl)phenyl]octanoate - ≥95% , CAS No.898749-84-3

CAS: 898749-84-3 Cat. No.: E957570 Peso molecular: 343.467 PubChem CID: 24725123

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCCCCC(=O)C1=CC=CC(=C1)CN2CC=CC2
• IUPAC Name: ethyl 8-[3-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-8-oxooctanoate
• InChIKey: WUXCROYQIJAEIL-UHFFFAOYSA-N
• INCHI: 1S/C21H29NO3/c1-2-25-21(24)13-6-4-3-5-12-20(23)19-11-9-10-18(16-19)17-22-14-7-8-15-22/h7-11,16H,2-6,12-15,17H2,1H3
• Isómeros SMILES: CCOC(=O)CCCCCCC(=O)C1=CC=CC(=C1)CN2CC=CC2
• PubChem CID: 24725123
• Peso molecular: 343.467

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Aryl alkyl ketones Benzoyl derivatives Phenylmethylamines Benzylamines Aralkylamines Fatty acid esters Pyrrolines Amino acids and derivatives Carboxylic acid esters Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Benzylamine - Phenylmethylamine - Aryl alkyl ketone - Fatty acid ester - Aralkylamine - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Pyrroline - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 343.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 343.215 Da
• Monoisotopic Mass: 343.215 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 438.000
• 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