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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:03 UTC
Update Date2023-02-21 17:20:49 UTC
HMDB IDHMDB0031558
Secondary Accession Numbers
  • HMDB31558
Metabolite Identification
Common NameMethyloxirane
DescriptionMethyloxirane, also known as 2,3-epoxypropane or propylene 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). Methyloxirane is a sweet and ethereal tasting compound. Methyloxirane is a potentially toxic compound.
Structure
Data?1677000049
Synonyms
ValueSource
1,2-Propylene oxideChEBI
2,3-EpoxypropaneChEBI
EpoxypropaneChEBI
MethyloxacyclopropaneChEBI
Propylene oxideChEBI
(+/-)-methyloxiraneHMDB
(+/-)-propylene oxideHMDB
(S)-(-)-Propylene oxideHMDB
1,2-Epoxy-propaneHMDB
1,2-EpoxypropaneHMDB
2-Methyl oxiraneHMDB
2-Methyl-oxiraneHMDB
2-MethyloxiranHMDB
2-MethyloxiraneHMDB
3-Methyl-1,2-epoxypropaneHMDB
AD 6 (suspending agent)HMDB
EpihydrinHMDB
Epoxy-propaneHMDB
Methyl ethylene oxideHMDB
Methyl oxiraneHMDB
Methyl-(S)-oxiraneHMDB
Methyl-ethylene oxideHMDB
Methyl-oxiraneHMDB
Methylethylene oxideHMDB
Oxyde de propyleneHMDB
Propene oxideHMDB
Propylene epoxideHMDB
PropyleneoxideHMDB
S(-)-MethyloxiraneHMDB
Propene epoxideHMDB
MethyloxiraneChEBI
Chemical FormulaC3H6O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
IUPAC Name2-methyloxirane
Traditional Namepropylene oxide
CAS Registry Number75-56-9
SMILES
CC1CO1
InChI Identifier
InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
InChI KeyGOOHAUXETOMSMM-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-111.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility590 mg/mL at 25 °CNot Available
LogP0.03Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility201 g/LALOGPS
logP0.04ALOGPS
logP0.37ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.46 m³·mol⁻¹ChemAxon
Polarizability6.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+120.53730932474
DeepCCS[M-H]-118.64130932474
DeepCCS[M-2H]-154.0230932474
DeepCCS[M+Na]+128.21930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethyloxiraneCC1CO1656.3Standard polar33892256
MethyloxiraneCC1CO1453.8Standard non polar33892256
MethyloxiraneCC1CO1461.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyloxirane EI-B (Non-derivatized)splash10-002f-9000000000-3f05d968e40f8eacf7e22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyloxirane EI-B (Non-derivatized)splash10-002f-9000000000-3f05d968e40f8eacf7e22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyloxirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-14a67668e01cd34da6f52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyloxirane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-75c4313f7dba690a8a682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 10V, Positive-QTOFsplash10-0a4i-9000000000-2809da7584a192d3c9522016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 20V, Positive-QTOFsplash10-0a4l-9000000000-e04a808a6c7ea551fe072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 40V, Positive-QTOFsplash10-0006-9000000000-6d95bc4ff8c653f744402016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 10V, Negative-QTOFsplash10-0a4i-9000000000-f6193463d18cb059b7062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 20V, Negative-QTOFsplash10-0a4i-9000000000-fe386cbd774acc3341102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 40V, Negative-QTOFsplash10-0006-9000000000-ba65edaf304df379c2ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 10V, Negative-QTOFsplash10-0a4i-9000000000-6e3379842f4da69e8e2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 20V, Negative-QTOFsplash10-0a4i-9000000000-45e03d09a7c1ac5eac002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 40V, Negative-QTOFsplash10-052f-9000000000-9d4ef0a746c7edc8e9922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 10V, Positive-QTOFsplash10-052f-9000000000-7f5c1c6cb93e5f3b85bb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 20V, Positive-QTOFsplash10-052f-9000000000-337a1ac0d8b7e346c5182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyloxirane 40V, Positive-QTOFsplash10-000f-9000000000-440ea18042dc425b6ae32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008171
KNApSAcK IDC00012262
Chemspider ID6138
KEGG Compound IDC15508
BioCyc ID12-EPOXYPROPANE
BiGG IDNot Available
Wikipedia LinkPropylene_oxide
METLIN IDNot Available
PubChem Compound6378
PDB IDNot Available
ChEBI ID38685
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  12. Li P, Hu D, Yuan CY, Dai SH, Xiao HB: [Using instantaneous spectra to determine dominant species in the DDT process of epoxypropane]. Guang Pu Xue Yu Guang Pu Fen Xi. 2006 Sep;26(9):1569-72. [PubMed:17112018 ]
  13. Karmali PP, Chao Y, Park JH, Sailor MJ, Ruoslahti E, Esener SC, Simberg D: Different effect of hydrogelation on antifouling and circulation properties of dextran-iron oxide nanoparticles. Mol Pharm. 2012 Mar 5;9(3):539-45. doi: 10.1021/mp200375x. Epub 2012 Feb 2. [PubMed:22243419 ]
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