Record Information
Version1.0
Creation date2018-04-16 12:37:51 UTC
Update date2018-04-17 10:54:46 UTC
FoodComEx IDPC001135
FoodDB RecordFDB014879
Chemical Information
Name1H-Pyrrole-2-carboxaldehyde
DescriptionConstituent of numerous plant subspecies including tea, coffee and various legumes. 1H-Pyrrole-2-carboxaldehyde is found in tea, coffee and coffee products, and pulses.
CAS Number1003-29-8
Structure
Thumb
Synonyms
SynonymSource
α-pyrrolaldehydebiospider
1-Pyrrole-2-carboxaldehydebiospider
1( H)-pyrrole carboxaldehydebiospider
1(H)-Pyrrole carboxaldehydeChEBI
1H-Pyrrole-2-carbaldehydebiospider
1H-pyrrole-2-carboxyaldehydebiospider
2-carboxaldehyde-1H-pyrrolebiospider
2-Formylpyrroledb_source
2-Pyrrolaldehydebiospider
2-Pyrrolcarbaldehydebiospider
2-Pyrrolecarbaldehydebiospider
2-Pyrrolecarboxaldehydebiospider
2-Pyrrolylcarboxaldehydebiospider
a-PyrrolaldehydeGenerator
alpha-PyrrolaldehydeChEBI
Pyrrol-2-carboxaldehydebiospider
Pyrrole-2-aldehydedb_source
Pyrrole-2-carbaldehydebiospider
Pyrrole-2-carboxaldehydebiospider
Pyrrole-2-carboxaldehyde (8CI)biospider
α-pyrrolaldehydeGenerator
Chemical FormulaC5H5NO
IUPAC name1H-pyrrole-2-carbaldehyde
InChI IdentifierInChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChI KeyZSKGQVFRTSEPJT-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC=CN1
Average Molecular Weight95.0993
Monoisotopic Molecular Weight95.037113787
Chemical Taxonomy
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 Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP0.64HANSCH,C ET AL. (1995)
Experimental Water SolubilityNot Available
Melting PointMp 50-51°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 5 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions4°C
StabilityNot Available
Purity>98%
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Claudine ManachINRA, Human Nutrition, Research Center Auvergne-Rhône-Alpes - Theix, Clermont-Ferrand, FR, F-63122claudine.manach@inra.fr
Commercial Vendors
AKSci J90571
AKSci M871
Toronto Research Chemicals P997875