Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2018-05-28 23:12:01 UTC
Primary IDFDB003358
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOxirane
DescriptionOxirane, also known as 1,2-epoxyethane or dimethylene oxide, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Oxirane is an extremely weak basic (essentially neutral) compound (based on its pKa). Oxirane may be a unique E. coli metabolite. Oxirane is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound.
CAS Number75-21-8
Structure
Thumb
Synonyms
SynonymSource
1,2-EpoxyaethanChEBI
1,2-EpoxyethaneChEBI
AethylenoxidChEBI
AmproleneChEBI
AnproleneChEBI
AnprolineChEBI
DihydrooxireneChEBI
Dimethylene oxideChEBI
EpoxyethaneChEBI
Ethene oxideChEBI
Ethylene oxideChEBI
ETOChEBI
OxacyclopropaneChEBI
OxaneChEBI
OxidoethaneChEBI
Oxyde d'ethyleneChEBI
OxyfumeChEBI
Oxide, ethyleneMeSH
α,β-oxidoethanebiospider
D.E.R. 732 epoxy resinbiospider
D.E.R. 736 epoxy resinbiospider
E.o.biospider
Ethoxbiospider
Ethyleenoxidebiospider
Ethylene oxide, 8CIdb_source
Etylenu tlenekbiospider
FEMA 2433db_source
Merpolbiospider
Oxiraanbiospider
Oxiranbiospider
Oxirene, dihydro-biospider
Oxyfume 12biospider
Polypropylene glycol, (chloromethyl)oxirane polymerbiospider
Qazi-ketchambiospider
Sterilizing gas ethylene oxide 100%biospider
T-gasbiospider
Predicted Properties
PropertyValueSource
Water Solubility294 g/LALOGPS
logP-0.47ALOGPS
logP-0.047ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.04 m³·mol⁻¹ChemAxon
Polarizability4.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H4O
IUPAC nameoxirane
InChI IdentifierInChI=1S/C2H4O/c1-2-3-1/h1-2H2
InChI KeyIAYPIBMASNFSPL-UHFFFAOYSA-N
Isomeric SMILESC1CO1
Average Molecular Weight44.0526
Monoisotopic Molecular Weight44.02621475
Classification
Description belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.53%; H 9.15%; O 36.32%DFC
Melting PointMp -111.7°DFC
Boiling PointBp 10.8°DFC
Experimental Water Solubility1000 mg/mL at 25 oCSCHULTZE,HC (1965)
Experimental logP-0.30HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1010 0.88DFC
Refractive Indexn7D 1.3597DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7850335287c5b168b8bdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-33b13e6bd63460f9b653JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-2867bc220ce9bf1b323fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-e8991e4190d018f8bd8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-4df8eec690273990ee52JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a5c1cb4e821e6122d292JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-00ou-9000000000-cd007c0e626a6cf3a55aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC06548
Pubchem Compound ID6354
Pubchem Substance IDNot Available
ChEBI ID27561
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31305
CRC / DFC (Dictionary of Food Compounds) IDCWG30-E:CWG30-E
EAFUS ID1184
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDOxirane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference