Ethyl 2-(cyclohexanecarbonyl)benzoate , CAS No.898792-17-1

CAS: 898792-17-1 Cat. No.: E986487 분자식: C₁₆H₂₀O₃ 분자량: 260.333 PubChem CID: 23297186

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CCOC(=O)C1=CC=CC=C1C(=O)C2CCCCC2
• IUPAC Name: ethyl 2-(cyclohexanecarbonyl)benzoate
• InChIKey: YSGGWYZJNCJPAH-UHFFFAOYSA-N
• INCHI: 1S/C16H20O3/c1-2-19-16(18)14-11-7-6-10-13(14)15(17)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3
• 이성체 SMILES: CCOC(=O)C1=CC=CC=C1C(=O)C2CCCCC2
• PubChem CID: 23297186
• 분자량: 260.333

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 260.329 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 260.141 Da
• Monoisotopic Mass: 260.141 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 318.000
• 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