Cyclohexene oxide - ≥98% , CAS No.286-20-4

CAS: 286-20-4 Cat. No.: C113792 Formula: C₆H₁₀O Molecular Weight: 98.14 Beilstein Registry Number: 383568 EC Number: 206-007-7

GRADE & PURITY ≥98%

Synonyms

CyHO | J-520161 | PD193093 | Tetramethyleneoxirane | Cyclohexane oxide | Cyclohexeneoxide | NCGC00258704-01 | Cyclohexene oxide | cis-Cyclohexene Oxide | 7-Oxabicyclo[4.1.0]heptane | 7-oxa-bicyclo[4.1.0]heptane | Cyclohexane, 1,2-epoxy- | WLN: T36 BOTJ |

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Insoluble in water, soluble in alcohol, ether, acetone and most organic solvents.

Application：

It is an important raw material and intermediate used in organic synthesis, dyestuffs and in agrochemical industries. It is used in medicine. Cyclohexene oxide (epoxycyclohexane) is an useful monomer in polymerization and coating industry. It is used in the synthesis of alicyclic target materials including pharmaceuticals, perfumery and dyestuffs. It is used as a monomer in photopolymerizations, with carbonmonoxide to yield aromatic polycarbonates which has minimum impurities.

Specifications

Synonyms

CyHO | J-520161 | PD193093 | Tetramethyleneoxirane | Cyclohexane oxide | Cyclohexeneoxide | NCGC00258704-01 | Cyclohexene oxide | cis-Cyclohexene Oxide | 7-Oxabicyclo[4.1.0]heptane | 7-oxa-bicyclo[4.1.0]heptane | Cyclohexane, 1,2-epoxy- | WLN: T36 BOTJ |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180952

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180952

Canonical Smiles

C1CCC2C(C1)O2

IUPAC Name

7-oxabicyclo[4.1.0]heptane

InChIKey

ZWAJLVLEBYIOTI-UHFFFAOYSA-N

INCHI

1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2

Isomeric SMILES

C1CCC2C(C1)O2

WGK Germany

1

RTECS

RN7175000

UN Number

2920

Packing Group

II

Molecular Weight

98.14

Beilstein

383568

Reaxy-Rn

383568

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxepanes
• Alternative Parents: Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxepane - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
• External Descriptors: a small molecule

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water
• Refractive Index: 1.452-1.454
• Flash Point(°C): 27°C
• Boil Point(°C): 129-130°C
• Melt Point(°C): -40°C
• Molecular Weight: 98.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1