2-Benzoylcyclohexanone - ≥98% , CAS No.3580-38-9

CAS: 3580-38-9 Cat. No.: B169877 Molecular Weight: 202.25

GRADE & PURITY ≥98%

Synonyms

SCHEMBL600072 | CCG-252209 | 2-benzoyl-cyclohexan-1-one | 2-benzoylcyclohexan-1-one | 2-Benzoylcyclohexanone | 2-Benzoyl-cyclohexanone | cid_275627 | NSC-122581 | Cyclohexanone, 2-benzoyl- | Tetrakis(hydroxymethyl)phosphoniumchloride | DTXSID70298331 | AK

Storage

Room temperature

Shipped In

Normal

Overview

2-Benzoylcyclohexanone can be prepared from the reaction between silyl enol ether of cyclohexanone and benzoyl fluoride.

Specifications

Synonyms

SCHEMBL600072 | CCG-252209 | 2-benzoyl-cyclohexan-1-one | 2-benzoylcyclohexan-1-one | 2-Benzoylcyclohexanone | 2-Benzoyl-cyclohexanone | cid_275627 | NSC-122581 | Cyclohexanone, 2-benzoyl- | Tetrakis(hydroxymethyl)phosphoniumchloride | DTXSID70298331 | AK

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC(=O)C(C1)C(=O)C2=CC=CC=C2
• IUPAC Name: 2-benzoylcyclohexan-1-one
• InChIKey: YTVQIZRDLKWECQ-UHFFFAOYSA-N
• INCHI: 1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• Isomeric SMILES: C1CCC(=O)C(C1)C(=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 202.25
• Reaxy-Rn: 958580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=958580&ln=

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: Benzoyl derivatives Aryl alkyl ketones Beta-diketones Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - 1,3-diketone - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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

Associated Targets(Human)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (1 Activities)

Discover Target: MCL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 88-91°C
• Molecular Weight: 202.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 202.099 Da
• Monoisotopic Mass: 202.099 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1