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Showing Compound 3,4-Dihydro-5-propanoyl-2H-pyrrole (FDB013458)

Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2019-11-26 03:08:27 UTC
Primary IDFDB013458
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dihydro-5-propanoyl-2H-pyrrole
Description3,4-Dihydro-5-propanoyl-2H-pyrrole belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 3,4-Dihydro-5-propanoyl-2H-pyrrole is a fishy and roasted tasting compound. 3,4-Dihydro-5-propanoyl-2H-pyrrole has been detected, but not quantified in, tortilla chip. This could make 3,4-dihydro-5-propanoyl-2H-pyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydro-5-propanoyl-2H-pyrrole.
CAS Number133447-37-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.43 g/LALOGPS
logP0.78ALOGPS
logP1.56ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)19.02ChemAxon
pKa (Strongest Basic)3.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.02 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11NO
IUPAC name1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one
InChI IdentifierInChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChI KeyOVNCGQSYSSYBPO-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=NCCC1
Average Molecular Weight125.1683
Monoisotopic Molecular Weight125.084063979
Classification
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Pyrroline
  • Ketimine
  • Ketone
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,4-Dihydro-5-propanoyl-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-016r-9000000000-a9cc79eb3608b12d7ff9Spectrum
Predicted GC-MS3,4-Dihydro-5-propanoyl-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-ac61298dc24a7bfebf9e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar3-9400000000-302a94991be4b91862a02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-bf89f0037c6f4e294f962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-f2bcd9ae0dc4e91952782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9800000000-506707194fe4dc2a1f502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pwc-9100000000-41b890a4b0be9f91862a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-e94ef15fef72cfb687e42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-fe31895a064c564b5f602021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9000000000-99b34614d638d0419a262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-6900000000-b8bca2ecdd1ee88e10712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-5dc13bd9c0369f5de0172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-395467fa323e50506c312021-09-22View Spectrum
NMRNot Available
ChemSpider ID461246
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID529251
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34883
CRC / DFC (Dictionary of Food Compounds) IDJCO57-U:JCO57-U
EAFUS ID3185
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID133447-37-7
GoodScent IDrw1552511
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference