2-PROPIONYLPYRROLINE (CHEM007312)

Record Information
Version1.0
Creation Date2016-05-19 02:24:03 UTC
Update Date2026-08-23 18:11:52 UTC
Accession NumberCHEM007312
Identification
Common Name2-PROPIONYLPYRROLINE
ClassSmall Molecule
Description
3,4-Dihydro-5-propanoyl-2H-pyrrole is formed by thermal treatment of proline and glucose mixtures. 3,4-Dihydro-5-propanoyl-2H-pyrrole is a constituent of freshly popped corn arom
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3,4-dihydro-2H-Pyrrol-5-yl)-1-propanone, 9ciHMDB
1-Pyrroline, 2-propanoylHMDB
2-Propionyl-1-pyrrolineHMDB
Chemical FormulaC7H11NO
Average Molecular Mass125.168 g/mol
Monoisotopic Mass125.084 g/mol
CAS Registry Number133447-37-7
IUPAC Name1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one
Traditional Name1-(4,5-dihydro-3H-pyrrol-2-yl)propan-1-one
SMILESCCC(=O)C1=NCCC1
InChI IdentifierInChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3
InChI KeyOVNCGQSYSSYBPO-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034883
FooDB IDFDB013458
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID461246
ChEBI IDNot Available
PubChem Compound ID529251
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.