2-Allylcyclohexanone - ≥97%(GC) , CAS No.94-66-6

CAS: 94-66-6 Cat. No.: A151742 Molecular Weight: 138.21 Beilstein Registry Number: 7(4)159 EC Number: 202-352-2

GRADE & PURITY ≥97%(GC)

Synonyms

SY052152 | 2-Allylcyclohexanone | 2-allyl-cyclohexanone | 2-Allylcyclohexanone, 97% | EINECS 202-352-2 | 2-Allylcyclohexanone, >/=97% | Cyclohexanone, 2-(2-propenyl)- | DTXSID90883283 | AS-35729 | 02QB6788GC | Cyclohexanone, 2-(2-propen-1-yl)- | AI3-07009

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Allylcyclohexanone is a β,γ-unsaturated ketone. Selective oxidation of 2-allylcyclohexanone by benzonitrile-hydrogen peroxide has been reported. Asymmetric synthesis of 2-alkylcyclohexanones by alkylation of cyclohexanone enamines (III) of L-proline ester derivatives has been described. Oxidation of 2-allylcyclohexanone by 90% hydrogen peroxide catalyzed by arsonated polystyrene has been studied.

Specifications

Synonyms

SY052152 | 2-Allylcyclohexanone | 2-allyl-cyclohexanone | 2-Allylcyclohexanone, 97% | EINECS 202-352-2 | 2-Allylcyclohexanone, >/=97% | Cyclohexanone, 2-(2-propenyl)- | DTXSID90883283 | AS-35729 | 02QB6788GC | Cyclohexanone, 2-(2-propen-1-yl)- | AI3-07009

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: C=CCC1CCCCC1=O
• IUPAC Name: 2-prop-2-enylcyclohexan-1-one
• InChIKey: UPGHEUSRLZSXAE-UHFFFAOYSA-N
• INCHI: 1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2
• Isomeric SMILES: C=CCC1CCCCC1=O
• WGK Germany: 3
• Molecular Weight: 138.21
• Beilstein: 7(4)159
• Reaxy-Rn: 1859919
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859919&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.47
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 94°C/23mmHg(lit.)
• Molecular Weight: 138.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 138.104 Da
• Monoisotopic Mass: 138.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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