Ethyl 3-(cyclobutanecarbonyl)benzoate , CAS No.898790-54-0

CAS: 898790-54-0 Cat. No.: E974931 Formula: C₁₄H₁₆O₃ Peso molecolare: 232.279 PubChem CID: 24724121

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=CC=CC(=C1)C(=O)C2CCC2

IUPAC Name

ethyl 3-(cyclobutanecarbonyl)benzoate

InChIKey

OVOBSXIMWGDCNH-UHFFFAOYSA-N

INCHI

1S/C14H16O3/c1-2-17-14(16)12-8-4-7-11(9-12)13(15)10-5-3-6-10/h4,7-10H,2-3,5-6H2,1H3

Isomeri SMILES

CCOC(=O)C1=CC=CC(=C1)C(=O)C2CCC2

PubChem CID

24724121

Peso molecolare

232.279

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 232.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 232.11 Da
• Monoisotopic Mass: 232.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898790-54-0, the molecular formula is C14H16O3, and the molecular weight is 232.279 g/mol. InChIKey OVOBSXIMWGDCNH-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.