Record Information
Version1.0
Creation date2010-04-08 22:08:59 UTC
Update date2018-05-28 23:27:03 UTC
Primary IDFDB010140
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propionylpyrrole
DescriptionIt is used as a food additive .
CAS Number1073-26-3
Structure
Thumb
Synonyms
SynonymSource
1-(1H-Pyrrol-2-yl)-1-propanoneHMDB
1-(2-Pyrrolyl)-1-propanoneHMDB
1-Pyrrol-2-yl-1-propanoneHMDB
1H-Pyrrole, 2-propionylHMDB
2-Pyrryl ethyl ketoneHMDB
alpha-PropionylpyrroleHMDB
alpha-PYRRYL ethyl ketoneHMDB
Ethyl 2-pyrrolyl ketoneHMDB
Pyrrole, 2-propionylHMDB
1-(1H-Pyrrol-2-yl)propan-1-oneHMDB
1-Propanone, 1-(1H-pyrrol-2-yl)-biospider
1-Propanone, 1-pyrrol-2-yl-biospider
2-pyrryl Ethyl Ketonebiospider
Alpha-propionylpyrrolebiospider
Alpha-PYRRYL ethyl ketonebiospider
Predicted Properties
PropertyValueSource
Water Solubility179 g/LALOGPS
logP1.47ALOGPS
logP1.23ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H9NO
IUPAC name1-(1H-pyrrol-2-yl)propan-1-one
InChI IdentifierInChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI KeyAEJPPSRYXGEVDT-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=CC=CN1
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
Classification
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-946101a2cd00236e71dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-cc0ad47ff4159af11f01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9500000000-2241cf3b87936ab0e87fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-e85b7c4d628c933f2f49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-f14e15647e170ca3e773View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9800000000-29cce9bd2523d4f048b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-50cc97cb5de33655a70bView in MoNA
ChemSpider ID55200
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61260
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32492
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3184
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID1073-26-3
GoodScent IDrw1037101
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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn
  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
  2. 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