Record Information
Version1.0
Creation date2010-04-08 22:05:12 UTC
Update date2018-01-23 18:50:06 UTC
Primary IDFDB002022
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(2-Furanylmethyl)-1H-pyrrole
DescriptionOne of the constits. of the aroma of coffee also present in bread, roasted almond, popcorn, malt, roasted chicken, beer and sandalwood oil. Flavour ingredient. 1-(2-Furanylmethyl)-1H-pyrrole is found in many foods, some of which are alcoholic beverages, cereals and cereal products, coffee and coffee products, and animal foods.
CAS Number1438-94-4
Structure
Thumb
Synonyms
SynonymSource
1-(2-Furanmethyl)-1H-pyrroleHMDB
1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole)HMDB
1-(2-FurfuryI)pyrroleHMDB
1-(2-Furfuryl)-1H-pyrroleHMDB
1-(2-Furfuryl)-pyrroleHMDB
1-(2-Furfuryl)pyrroleHMDB
1-(2-Furylmethyl)-1H-pyrroleHMDB
1-Furfuryl-1H-pyrroleHMDB
1-Furfuryl-pyrroleHMDB
1-FurfurylpyrroleHMDB
1H-Pyrrole, 1-(2-furfuryl)HMDB
2-FurfurylpyrroleHMDB
FEMA 3284HMDB
N-(2-Furfuryl)pyrroleHMDB
N-Furfuryl pyrroleHMDB
N-FurfurylpyrroleHMDB
1-(2-furanmethyl)-1H-pyrrolebiospider
1-(2-furanylmethyl)-1H-pyrrole (furfurylpyrrole)biospider
1-(2-furfuryl)-pyrrolebiospider
1H-Pyrrole, 1-(2-furanylmethyl)-biospider
N-furfuryl pyrrolebiospider
N-furfurylpyrrolebiospider
Pyrrole, 1-furfuryl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.86ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.63 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H9NO
IUPAC name1-(furan-2-ylmethyl)-1H-pyrrole
InChI IdentifierInChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChI KeyBTBFUBUCCJKJOZ-UHFFFAOYSA-N
Isomeric SMILESC(N1C=CC=C1)C1=CC=CO1
Average Molecular Weight147.1739
Monoisotopic Molecular Weight147.068413915
Classification
Description belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentSubstituted pyrroles
Alternative Parents
Substituents
  • Substituted pyrrole
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.45%; H 6.16%; N 9.52%; O 10.87%DFC
Melting PointNot Available
Boiling PointBp1 77-79°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 Indexn21D 1.5317DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-a4ed3813da0368b9e074View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8c9212f6b79bf98e7b1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-34b6d47c76cc23cd5366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-7d500f0d9313da2ea681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cee8774114096ffb7c55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-f02631ac995c7dc5436fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ta-9300000000-76d552f5b7a5e570493cView in MoNA
ChemSpider ID14312
ChEMBL IDCHEMBL3187231
KEGG Compound IDNot Available
Pubchem Compound ID15037
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30204
CRC / DFC (Dictionary of Food Compounds) IDCDC38-P:CDC38-P
EAFUS ID1432
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028491
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
plastic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  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