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Showing Compound 3-(3-Ethyloxiranyl)-2-propenal (FDB013401)

Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2015-07-20 22:58:49 UTC
Primary IDFDB013401
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(3-Ethyloxiranyl)-2-propenal
Description3-(3-Ethyloxiranyl)-2-propenal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Based on a literature review very few articles have been published on 3-(3-Ethyloxiranyl)-2-propenal.
CAS Number78307-41-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-(3-Ethyloxiranyl)-2-propenal, 9ciHMDB
4,5(e)-Epoxy-2(e)-heptenalHMDB
4,5-Epoxy-2-heptenalHMDB
4,5-EHMeSH, HMDB
2-Propenal, 3-(3-ethyloxiranyl)-biospider
3-(3-Ethyloxiranyl)-2-propenal, 9CIdb_source
4,5(E)-Epoxy-2(E)-heptenalbiospider
Predicted Properties
PropertyValueSource
Water Solubility5.19 g/LALOGPS
logP1.06ALOGPS
logP0.95ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.21 m³·mol⁻¹ChemAxon
Polarizability13.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10O2
IUPAC name(2E)-3-(3-ethyloxiran-2-yl)prop-2-enal
InChI IdentifierInChI=1S/C7H10O2/c1-2-6-7(9-6)4-3-5-8/h3-7H,2H2,1H3/b4-3+
InChI KeyPGTKHYGKDOAHEN-ONEGZZNKSA-N
Isomeric SMILESCCC1OC1\C=C\C=O
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
Classification
Description Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 7.99%; O 25.36%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
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-MS3-(3-Ethyloxiranyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mo-9000000000-1cb81685953f052be4e9Spectrum
Predicted GC-MS3-(3-Ethyloxiranyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3900000000-ec588e04da92cb3c34252016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9200000000-e08f0358251a07696f482016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-defe2c6db8d9ea0b5e482016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-31bf9d811fec217691452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-fb44706420bafbfa7bce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-4f356b21183dae11ffe72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-49d468e55f671e75402e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mx-9000000000-e3e9791a6a9afae318642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-95ac53326b76792246d72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9700000000-e86b3e465119e9301dfc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9100000000-8f4cf772d8c2c6fe65e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-7272832078d490ce37762021-09-22View Spectrum
NMRNot Available
ChemSpider ID4948000
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6444055
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34835
CRC / DFC (Dictionary of Food Compounds) IDDGV28-J:HVM80-T
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