4-Phenylcyclohexanone - ≥98% , CAS No.4894-75-1

CAS: 4894-75-1 Cat. No.: P134663 Molecular Weight: 174.24 Beilstein Registry Number: 7(3)1466 EC Number: 225-517-0 PubChem CID: 78605

GRADE & PURITY ≥98%

Synonyms

4-phenyl-cyclohexanone | 4-phenylcyclohexan-1-one | 4-phenyl-1-cyclohexanone | 4-phenylcyclo-hexanone

Storage

Room temperature

Shipped In

Normal

Overview

4-Phenylcyclohexanone undergoes Ruthenium-catalyzed reaction with tributylamine to yield 2-butyl-4-phenylcyclohexanone and 2,6-dibutyl-4-phenylcyclohexanone. Wittig reaction of 4-phenylcyclohexanone with (carbethoxymethylene)triphenylphosphorane under microwave irradiation has been investigated.4-Phenylcyclohexanone was used in the preparation of new cardo diamine monomer, 1,1-bis[4-(4-aminophenoxy)phenyl]-4-phenylcyclohexane bearing a 4-phenylcyclohexylidene unit.

Specifications

Synonyms

4-phenyl-cyclohexanone | 4-phenylcyclohexan-1-one | 4-phenyl-1-cyclohexanone | 4-phenylcyclo-hexanone

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185601
• Canonical Smiles: C1CC(=O)CCC1C2=CC=CC=C2
• IUPAC Name: 4-phenylcyclohexan-1-one
• InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
• INCHI: 1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
• Isomeric SMILES: C1CC(=O)CCC1C2=CC=CC=C2
• WGK Germany: 3
• PubChem CID: 78605
• Molecular Weight: 174.24
• Beilstein: 7(3)1466
• Reaxy-Rn: 2045904

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Solubility: Solubility in Methanol almost transparency
• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C
• Melt Point(°C): 77-80℃
• Molecular Weight: 174.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 174.104 Da
• Monoisotopic Mass: 174.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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