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, also known as 1-pyrroline, 2-propanoyl or 2-propionyl-1-pyrroline, 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 strong basic compound (based on its pKa). 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 chips. This could make 3,4-dihydro-5-propanoyl-2H-pyrrole a potential biomarker for the consumption of these foods.
CAS Number133447-37-7
Structure
Thumb
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9000000000-a9cc79eb3608b12d7ff9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-ac61298dc24a7bfebf9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar3-9400000000-302a94991be4b91862a0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-bf89f0037c6f4e294f96JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-f2bcd9ae0dc4e9195278JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9800000000-506707194fe4dc2a1f50JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pwc-9100000000-41b890a4b0be9f91862aJSpectraViewer
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