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3,4-Dihydro-2H-pyrrole (FDB008292)

Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2019-11-26 03:02:23 UTC
Primary IDFDB008292
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dihydro-2H-pyrrole
Description1-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. 1-Pyrroline exists in all living organisms, ranging from bacteria to humans. 1-Pyrroline is an ammoniacal and shrimp tasting compound. 1-Pyrroline is found, on average, in the highest concentration within grape wine. 1-Pyrroline has also been detected, but not quantified in, several different foods, such as peppermints (Mentha X piperita), lingonberries (Vaccinium vitis-idaea), mollusks, green tea, and roselles (Hibiscus sabdariffa). This could make 1-pyrroline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Pyrroline.
CAS Number5724-81-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.06 g/LALOGPS
logP1.26ALOGPS
logP0.081ChemAxon
logS-0.88ALOGPS
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.57 m³·mol⁻¹ChemAxon
Polarizability7.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H7N
IUPAC name3,4-dihydro-2H-pyrrole
InChI IdentifierInChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2
InChI KeyZVJHJDDKYZXRJI-UHFFFAOYSA-N
Isomeric SMILESC1CC=NC1
Average Molecular Weight69.1051
Monoisotopic Molecular Weight69.057849229
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
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.52%; H 10.21%; N 20.27%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-MS3,4-Dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014l-9000000000-4d4fae55ba5d05632851Spectrum
Predicted GC-MS3,4-Dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,4-Dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-0c47bc7a9199326d01fb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-a1c78bae3bd974fde0a22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-494ae64feccb4d36fd192015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-ec398e6d46e268379ae92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-85864233176e4306adb82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-9000000000-24c3a950aa94b8f301cb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9000000000-21d13804cb7fba6836c62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9000000000-2c973d126fee782060e02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-72b56c02312a2fc0ceb42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-baef1c6704ee822491012021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-dfd30de7aba9f79a29122021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-e1ed2d2598a7cfc07f6b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID72096
ChEMBL IDNot Available
KEGG Compound IDC15668
Pubchem Compound ID79803
Pubchem Substance IDNot Available
ChEBI ID19092
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB60246
CRC / DFC (Dictionary of Food Compounds) IDDFR22-C:DFR22-C
EAFUS ID3269
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584161
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
ammoniacal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
shrimp
  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