Back to Compounds

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
SynonymSource
1-(3,4-dihydro-2H-Pyrrol-5-yl)-1-propanone, 9ciHMDB
1-Pyrroline, 2-propanoylHMDB
2-Propionyl-1-pyrrolineHMDB
1-(3,4-Dihydro-2H-pyrrol-5-yl)-1-propanone, 9CIdb_source
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
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MS3,4-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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roast
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference