Ethyl 7-oxo-7-[2-(pyrrolidinomethyl)phenyl]heptanoate - ≥95% , CAS No.898775-36-5

CAS: 898775-36-5 Cat. No.: E982468 Molecular Weight: 331.456 PubChem CID: 24725288

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCC(=O)C1=CC=CC=C1CN2CCCC2
• IUPAC Name: ethyl 7-oxo-7-[2-(pyrrolidin-1-ylmethyl)phenyl]heptanoate
• InChIKey: URDNYZHDRSCTDW-UHFFFAOYSA-N
• INCHI: 1S/C20H29NO3/c1-2-24-20(23)13-5-3-4-12-19(22)18-11-7-6-10-17(18)16-21-14-8-9-15-21/h6-7,10-11H,2-5,8-9,12-16H2,1H3
• Isomeric SMILES: CCOC(=O)CCCCCC(=O)C1=CC=CC=C1CN2CCCC2
• PubChem CID: 24725288
• Molecular Weight: 331.456

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenylmethylamines Benzylamines Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Aralkylamines N-alkylpyrrolidines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Benzylamine - Aryl alkyl ketone - Phenylmethylamine - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Tertiary amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 331.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 331.215 Da
• Monoisotopic Mass: 331.215 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 390.000
• 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