Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2019-11-26 03:07:41 UTC
Primary IDFDB012831
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2-Dimethyloxirane
Description2,2-Dimethyloxirane, also known as 2-MEP, 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). 2,2-Dimethyloxirane has been detected, but not quantified in, herbs and spices. This could make 2,2-dimethyloxirane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,2-Dimethyloxirane.
CAS Number558-30-5
Structure
Thumb
Synonyms
SynonymSource
2-MEPMeSH
2-Methyl-1,2-epoxypropaneMeSH
1, 1-Dimethylethylene oxideHMDB
1, 2-Isobutylene oxideHMDB
1,1-Dimethylethylene oxideHMDB
1,1-DimethyloxiraneHMDB
1,2-Epoxy-2-methyl-propaneHMDB
1,2-Epoxy-2-methylpropaneHMDB
1,2-Epoxy-2-methylpropane, 8ciHMDB
1,2-Epoxy-isobutaneHMDB
1,2-EpoxyisobutaneHMDB
1,2-Isobutylene oxideHMDB
2,2-Dimethyl-oxiraneHMDB
2-Methyl-1, 2-epoxypropaneHMDB
2-Methyl-1-propene oxideHMDB
Isobutene oxideHMDB
Isobutylene epoxideHMDB
Isobutylene oxideHMDB
IsobutyleneoxideHMDB
1,2-Epoxy-2-methylpropane, 8CIdb_source
Oxirane, 2,2-dimethyl-biospider
Propane, 1,2-epoxy-2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility65.5 g/LALOGPS
logP0.56ALOGPS
logP0.65ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.1 m³·mol⁻¹ChemAxon
Polarizability8.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8O
IUPAC name2,2-dimethyloxirane
InChI IdentifierInChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
InChI KeyGELKGHVAFRCJNA-UHFFFAOYSA-N
Isomeric SMILESCC1(C)CO1
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointNot Available
Boiling PointBp 52°DFC
Experimental Water Solubility58 mg/mL at 20 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,2-Dimethyloxirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0596-9000000000-bfb36689ae20f2a75db4Spectrum
Predicted GC-MS2,2-Dimethyloxirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-2b182e7a2306617b151fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c4b6efed102dbe1655b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-1146f75085b07b0a1d72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a3675f139be37728ce1bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-dd29cf81379c9ad17239Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-729dd241cbdf30c05a58Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-77e5dcf17bd83eca2c67Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-1f69493528f483cc64b1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-7a8a8be4376d4a401039Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-97a0c3aa82bcf91116acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-d3769dcb0413238eeb69Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-eb72788d614ad81b8032Spectrum
NMRNot Available
ChemSpider ID10735
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11208
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34431
CRC / DFC (Dictionary of Food Compounds) IDHMH13-R:HMH13-R
EAFUS IDNot Available
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 IDNot Available
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