Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:04 UTC
Primary IDFDB015039
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(2-Furanyl)-2-phenyl-2-propenal
DescriptionFlavourant for tobacco and food products
CAS Number57568-60-2
Structure
Thumb
Synonyms
SynonymSource
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
2-Furanacrolein, alpha-phenyl-biospider
a-(2-Furanylmethylene)benzeneacetaldehyde, 9CIdb_source
Benzeneacetaldehyde, alpha-(2-furanylmethylene)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP2.78ALOGPS
logP2.71ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.98 m³·mol⁻¹ChemAxon
Polarizability21.19 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H10O2
IUPAC name(2E)-3-(furan-2-yl)-2-phenylprop-2-enal
InChI IdentifierInChI=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
Isomeric SMILESO=C\C(=C\C1=CC=CO1)C1=CC=CC=C1
Average Molecular Weight198.2173
Monoisotopic Molecular Weight198.068079564
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 56-57°DFC
Boiling PointBp0.001 85-87°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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-66cd35765db87d4a089bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ba63d9722a68c488a277View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0900000000-f7821a7469acf8d6a5a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-5c3daeb633501409f344View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-bcab1b499bee8ac093d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-2ee090a33bf5ef7a8f44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-7900000000-68e12e14753d4d80a55fView in MoNA
ChemSpider ID4940565
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435876
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36185
CRC / DFC (Dictionary of Food Compounds) IDJXY39-F:JXY39-F
EAFUS ID3016
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036931
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
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  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