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Showing Compound 1-Ethyl-1H-pyrrole-2-carboxaldehyde (FDB014880)

Record Information
Version1.0
Creation date2010-04-08 22:11:31 UTC
Update date2018-05-29 01:15:20 UTC
Primary IDFDB014880
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Ethyl-1H-pyrrole-2-carboxaldehyde
Description1-Ethyl-1H-pyrrole-2-carboxaldehyde belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 1-Ethyl-1H-pyrrole-2-carboxaldehyde is a burnt and roasted tasting compound. Based on a literature review very few articles have been published on 1-Ethyl-1H-pyrrole-2-carboxaldehyde.
CAS Number2167-14-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-Ethyl-1H-pyrrole-2-carbaldehydeHMDB
1-Ethyl-1H-pyrrole-2-carboxyaldehydeHMDB
1-Ethyl-2-formyl-1H-pyrroleHMDB
1-Ethyl-2-formylpyrroleHMDB
1-Ethyl-1H-pyrrole-2-carboxaldehydedb_source
1-ethyl-1H-pyrrole-2-carboxyaldehydebiospider
1-ethyl-2-formyl-1H-pyrrolebiospider
1-ethyl-2-formylpyrrolebiospider
1H-Pyrrole-2-carboxaldehyde, 1-ethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.41 g/LALOGPS
logP1.13ALOGPS
logP1.27ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.92 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9NO
IUPAC name1-ethyl-1H-pyrrole-2-carbaldehyde
InChI IdentifierInChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3
InChI KeyDVLGEHCERRWDIX-UHFFFAOYSA-N
Isomeric SMILESCCN1C=CC=C1C=O
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
Classification
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • 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

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.27%; H 7.37%; N 11.37%; O 12.99%DFC
Melting PointNot Available
Boiling PointBp7 73-75°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-MS1-Ethyl-1H-pyrrole-2-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0095-9300000000-8d6ba720c9abcca4fb7dSpectrum
Predicted GC-MS1-Ethyl-1H-pyrrole-2-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-91ee4bdae958b3e392ed2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9800000000-6344c67be9a7791db5422016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-295172522cb6638ba1c82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-d598bdd34378dc4586062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-8900000000-4a1c422343545ac0cc492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-34c476c301a7a1af83342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-9400000000-fa6494c66c77e25e977d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000y-9000000000-5e11b27aa78f80c0a59d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-dfdc06a7eeb202eae49b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-6900000000-88fdeed398e44bca96a82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-474a55c07853d35e49cd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-c079033912b30e3d07782021-09-22View Spectrum
NMRNot Available
ChemSpider ID503564
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID579338
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36058
CRC / DFC (Dictionary of Food Compounds) IDJWX96-I:JWX97-J
EAFUS ID1306
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593901
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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