Back to Compounds

Showing Compound 2-Acetyl-1-ethylpyrrole (FDB000964)

Record Information
Version1.0
Creation date2010-04-08 22:04:47 UTC
Update date2015-07-20 21:36:25 UTC
Primary IDFDB000964
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-1-ethylpyrrole
Description2-Acetyl-1-ethylpyrrole 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. 2-Acetyl-1-ethylpyrrole is a nutty tasting compound. Based on a literature review very few articles have been published on 2-Acetyl-1-ethylpyrrole.
CAS Number39741-41-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-(1-Ethyl-1H-pyrrol-2-yl)-ethanoneHMDB
1-(1-Ethyl-1H-pyrrol-2-yl)ethanoneHMDB
1-(1-Ethylpyrrol-2-yl)ethanoneHMDB
1-Ethyl-2-acetylazoleHMDB
1-Ethyl-2-acetylpyrroleHMDB
1-N-Ethylpyrrole-2-yl ethanoneHMDB
N-Ethyl-2-acetylpyrroleHMDB
2-Acetyl-1-ethylpyrroledb_source
FEMA 3147db_source
Predicted Properties
PropertyValueSource
Water Solubility1.16 g/LALOGPS
logP1.35ALOGPS
logP1.11ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.62ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability15.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H11NO
IUPAC name1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
InChI KeyHQADRFRTIALOCB-UHFFFAOYSA-N
Isomeric SMILESCCN1C=CC=C1C(C)=O
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 70.04%; H 8.08%; N 10.21%; O 11.66%DFC
Melting PointNot Available
Boiling PointBp12 82°DFC
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-MS2-Acetyl-1-ethylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9400000000-ec4a5639a525d51d85eeSpectrum
Predicted GC-MS2-Acetyl-1-ethylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Acetyl-1-ethylpyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-4d21eabbb9258e458d6a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-3900000000-395e52f61ca68a587f9f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-d36a94f3ee0ed5ac70142016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-9fe9341143610e175acc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-7a5e1e7d0d0a270cb43e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-44672621161afb085b772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-3900000000-99994c276bd54c7acbc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-a5a48eb50b5c1f74945c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-521f985dfee8f32518fb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-8eff6dbd58325ac598e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-9200000000-903722493016b387a7fa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-4a0c360cea467bd9da012021-09-22View Spectrum
NMRNot Available
ChemSpider ID55838
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61988
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29759
CRC / DFC (Dictionary of Food Compounds) IDJTP17-C:BOB87-M
EAFUS ID1144
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035331
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
nutty
  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