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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:26 UTC
Update Date2022-03-07 02:52:16 UTC
HMDB IDHMDB0029759
Secondary Accession Numbers
  • HMDB29759
Metabolite Identification
Common 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.
Structure
Data?1582753460
Synonyms
ValueSource
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
Chemical FormulaC8H11NO
Average Molecular Weight137.179
Monoisotopic Molecular Weight137.084063979
IUPAC Name1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one
Traditional Name1-(1-ethylpyrrol-2-yl)ethanone
CAS Registry Number39741-41-8
SMILES
CCN1C=CC=C1C(C)=O
InChI Identifier
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
InChI KeyHQADRFRTIALOCB-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point209.00 to 211.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3716 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.896 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.4331661259
DarkChem[M-H]-127.58931661259
DeepCCS[M+H]+135.71730932474
DeepCCS[M-H]-132.93330932474
DeepCCS[M-2H]-169.48930932474
DeepCCS[M+Na]+144.55730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Acetyl-1-ethylpyrroleCCN1C=CC=C1C(C)=O1608.3Standard polar33892256
2-Acetyl-1-ethylpyrroleCCN1C=CC=C1C(C)=O1135.5Standard non polar33892256
2-Acetyl-1-ethylpyrroleCCN1C=CC=C1C(C)=O1123.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-1-ethylpyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9400000000-ec4a5639a525d51d85ee2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-1-ethylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetyl-1-ethylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 10V, Positive-QTOFsplash10-000i-0900000000-4d21eabbb9258e458d6a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 20V, Positive-QTOFsplash10-0079-3900000000-395e52f61ca68a587f9f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 40V, Positive-QTOFsplash10-00kf-9100000000-d36a94f3ee0ed5ac70142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 10V, Negative-QTOFsplash10-000i-1900000000-9fe9341143610e175acc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 20V, Negative-QTOFsplash10-000i-3900000000-7a5e1e7d0d0a270cb43e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 40V, Negative-QTOFsplash10-00kf-9100000000-44672621161afb085b772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 10V, Positive-QTOFsplash10-000l-3900000000-99994c276bd54c7acbc82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 20V, Positive-QTOFsplash10-0006-9600000000-a5a48eb50b5c1f74945c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 40V, Positive-QTOFsplash10-002f-9000000000-521f985dfee8f32518fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 10V, Negative-QTOFsplash10-000i-1900000000-8eff6dbd58325ac598e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 20V, Negative-QTOFsplash10-00kf-9200000000-903722493016b387a7fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetyl-1-ethylpyrrole 40V, Negative-QTOFsplash10-00kf-9100000000-4a0c360cea467bd9da012021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000964
KNApSAcK IDNot Available
Chemspider ID55838
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61988
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .