Vinyl cyclohexene dioxide (CHEM009175)

Record Information
Version1.0
Creation Date2016-05-19 02:59:34 UTC
Update Date2026-08-24 13:44:06 UTC
Accession NumberCHEM009175
Identification
Common NameVinyl cyclohexene dioxide
ClassSmall Molecule
Description
The diepoxide of 4-vinylcyclohexene.
Contaminant Sources
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Epoxyethyl-3,4-epoxycyclohexaneChEBI
1-Ethyleneoxy-3,4-epoxycyclohexaneChEBI
1-Vinyl-3-cyclohexene dioxideChEBI
3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptaneChEBI
3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptaneChEBI
3-Oxiranyl-7-oxabicyclo(4.1.0)heptaneChEBI
4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptaneChEBI
4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptaneChEBI
4-Vinyl-1,2-cyclohexene diepoxideChEBI
4-Vinyl-1-cyclohexene dioxideChEBI
4-Vinylcyclohexene diepoxideChEBI
Vinyl cyclohexene diepoxideChEBI
Vinyl cyclohexene dioxideChEBI
Vinyl cyclohexane diepoxideMeSH
Vinylcyclohexene diepoxideMeSH
Chemical FormulaC8H12O2
Average Molecular Mass140.182 g/mol
Monoisotopic Mass140.084 g/mol
CAS Registry Number106-87-6
IUPAC Name3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Name4-vinylcyclohexene diepoxide
SMILESC1OC1C1CCC2OC2C1
InChI IdentifierInChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
InChI KeyOECTYKWYRCHAKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.5 g/LALOGPS
logP0.85ALOGPS
logP0.83ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.98 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkVinylcyclohexene dioxide
Chemspider ID7545
ChEBI ID59001
PubChem Compound IDNot Available
Kegg Compound IDC19311
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=3356477
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7496092