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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:42 UTC
Update Date2021-10-13 06:54:35 UTC
HMDB IDHMDB0036185
Secondary Accession Numbers
  • HMDB36185
Metabolite Identification
Common Name3-(2-Furanyl)-2-phenyl-2-propenal
Description3-(2-Furanyl)-2-phenyl-2-propenal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 3-(2-Furanyl)-2-phenyl-2-propenal is a spice and warm tasting compound. Based on a literature review very few articles have been published on 3-(2-Furanyl)-2-phenyl-2-propenal.
Structure
Data?1563862834
Synonyms
ValueSource
2-FurfurylidenephenylacetaldehydeHMDB
2-Phenyl-3-(2-furyl)prop-2-enalHMDB
a-(2-Furanylmethylene)benzeneacetaldehyde, 9ciHMDB
alpha-(2-Furanylmethylene)-benzeneacetaldehydeHMDB
alpha-(2-Furanylmethylene)benzeneacetaldehydeHMDB
alpha-Phenyl-2-furanacroleinHMDB
FEMA 3586HMDB
Chemical FormulaC13H10O2
Average Molecular Weight198.2173
Monoisotopic Molecular Weight198.068079564
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number57568-60-2
SMILESNot Available
InChI Identifier
InChI=1S/C13H10O2/c14-10-12(9-13-7-4-8-15-13)11-5-2-1-3-6-11/h1-10H/b12-9-
InChI KeyJPESOGFYFXAURP-XFXZXTDPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Styrene
  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 - 57 °CNot Available
Boiling Point325.00 to 327.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility134.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.432 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular PropertiesNot Available
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.39331661259
DarkChem[M-H]-147.55531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-66cd35765db87d4a089b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 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 - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-ba63d9722a68c488a2772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Positive-QTOFsplash10-014j-0900000000-f7821a7469acf8d6a5a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Positive-QTOFsplash10-0udi-4900000000-5c3daeb633501409f3442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Negative-QTOFsplash10-0002-0900000000-bcab1b499bee8ac093d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Negative-QTOFsplash10-0002-0900000000-2ee090a33bf5ef7a8f442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Negative-QTOFsplash10-014r-7900000000-68e12e14753d4d80a55f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-8db7a58357d1d9ae8c5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Positive-QTOFsplash10-00r2-0900000000-9ca6872eb0f212932cbc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Positive-QTOFsplash10-0uxs-2900000000-da7786701cb6beeb9f612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 10V, Negative-QTOFsplash10-00kb-0900000000-2048f1ccb62cfe9cf4ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 20V, Negative-QTOFsplash10-014i-3900000000-1da44ae590f2e0af8c992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Furanyl)-2-phenyl-2-propenal 40V, Negative-QTOFsplash10-014i-1900000000-3b38c8757fc67fa645dd2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB015039
KNApSAcK IDNot Available
Chemspider ID4940565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435876
PDB IDNot Available
ChEBI ID173989
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036931
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.. .