Cyclohexyl Phenyl Ketone - ≥98%(GC) , CAS No.712-50-5

CAS: 712-50-5 Cat. No.: C133996 Molecular Weight: 188.27 Beilstein Registry Number: 7(4)1062 EC Number: 211-923-5

GRADE & PURITY ≥98%(GC)

Synonyms

Benzoyl cyclohexane | cyclohexyl(phenyl);methanone | DTXSID5048182 | Cyclohexyl(phenyl)methanone # | 0NU53987V8 | Z104477736 | Cyclohexyl phenyl ketone | BRN 2046712 | Cyclohexyl(phenyl)methanone | MFCD00001467 | FT-0624211 | NCGC00257313-01 | InChI=1/C13

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Benzoylcyclohexane on irradiation on a dry silica gel surface, undergo an oxidative cleavage to give adipic acid and subsituted benzoic acid along with the Norrish Type II product. The kinetics of racemization of benzoylcyclohexane (2-benzoylcyclohexanone) in hexane, ethanol and their mixtures has been investigated by time dependence of enantiomeric purity using enantioselective HPLC
It was used to investigate the crosslinked cyclohexyl phenyl compounds under thermal and aquathermal conditions. It was used to examine the effects of molecular changes in the benzophenone molecule on phototoxic behavior.

Specifications

Synonyms

Benzoyl cyclohexane | cyclohexyl(phenyl);methanone | DTXSID5048182 | Cyclohexyl(phenyl)methanone # | 0NU53987V8 | Z104477736 | Cyclohexyl phenyl ketone | BRN 2046712 | Cyclohexyl(phenyl)methanone | MFCD00001467 | FT-0624211 | NCGC00257313-01 | InChI=1/C13

Specifications & Purity

≥98%(GC)

Biochemical and Physiological Mechanisms

Cyclohexyl phenyl ketone induces photohaemolysis after exposure to ultraviolet A-rich irradiation in human erythrocytes。

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752397
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752397
• Canonical Smiles: C1CCC(CC1)C(=O)C2=CC=CC=C2
• IUPAC Name: cyclohexyl(phenyl)methanone
• InChIKey: BMFYCFSWWDXEPB-UHFFFAOYSA-N
• INCHI: 1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
• Isomeric SMILES: C1CCC(CC1)C(=O)C2=CC=CC=C2
• WGK Germany: 3
• RTECS: OB1760000
• Molecular Weight: 188.27
• Beilstein: 7(4)1062
• Reaxy-Rn: 2046712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046712&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 Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - 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

Chemical and Physical Properties

• Solubility: Soluble in water (slightly), and methanol.
• Sensitivity: light & Moisture sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 168 °C/20 mmHg
• Melt Point(°C): 56 °C
• Molecular Weight: 188.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 188.12 Da
• Monoisotopic Mass: 188.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 185.000
• 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