Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:16 UTC
Primary IDFDB010901
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(2-Furanyl)-2-propenal
Description3-(2-Furanyl)-2-propenal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(2-Furanyl)-2-propenal is a cinnamon, fruity, and grassy tasting compound. 3-(2-Furanyl)-2-propenal has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-(2-furanyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2-Furanyl)-2-propenal.
CAS Number623-30-3
Structure
Thumb
Synonyms
SynonymSource
(2E)-3-(2-Furyl)-2-propenalHMDB
(2E)-3-(2-Furyl)acrylaldehydeHMDB
(2E)-3-(Furan-2-yl)prop-2-enalHMDB
2-FuranacroleinHMDB
3-(2-Furyl)-2-propen-1-alHMDB
3-(2-Furyl)-2-propenalHMDB
3-(2-Furyl)acroleinHMDB
3-(2-Furyl)acrylaldehydeHMDB
3-(alpha -Furyl)propenalHMDB
3-(alpha-Furyl)propenalHMDB
3-2-FurylHMDB
alpha -Furyl)propenalHMDB
beta -2-FurylacroleinHMDB
beta-2-FurylacroleinHMDB
FEMA 2494HMDB
Furan acroleinHMDB
FurfurylideneacetaldehydeHMDB
Furyl acroleinHMDB
trans-3-(2-Furyl)acroleinHMDB
(2E)-3-(2-furyl)acrylaldehydebiospider
(2E)-3-(furan-2-yl)prop-2-enalbiospider
α-furyl)propenalbiospider
β-2-Furylacroleinbiospider
2-Propenal, 3-(2-furanyl)-biospider
3-(α-Furyl)propenalbiospider
Predicted Properties
PropertyValueSource
Water Solubility6.3 g/LALOGPS
logP1.17ALOGPS
logP1.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H6O2
IUPAC name(2Z)-3-(furan-2-yl)prop-2-enal
InChI IdentifierInChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1-
InChI KeyVZIRCHXYMBFNFD-IWQZZHSRSA-N
Isomeric SMILESO=C\C=C/C1=CC=CO1
Average Molecular Weight122.1213
Monoisotopic Molecular Weight122.036779436
Classification
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.85%; H 4.95%; O 26.20%DFC
Melting Point54 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.15POMONA (1987)
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-MS3-(2-Furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9300000000-380a31a4f10beeb3a279Spectrum
Predicted GC-MS3-(2-Furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(2-Furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-0965bb5a2ceae5482bad2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-7900000000-37d83496309ea19bde322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-00ada3e3913684e1b86e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-fd9bf27b0b7b8868f9ba2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9800000000-5bce8f69f6d335f872de2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-9000000000-5ac9d82f84b26bbe583d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7900000000-1d43c218e5d2c68fff3d2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kfy-9400000000-b949500b59a767c54a082021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg9-9200000000-82fc4f7ef7c204456b6f2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-4900000000-0dbaec868da97384bd392021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-aa343c7ffc91dcbb97052021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-22ffbda910e741b928642021-09-25View Spectrum
NMRNot Available
ChemSpider ID10437124
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1715056
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32918
CRC / DFC (Dictionary of Food Compounds) IDFTR78-N:FTR78-N
EAFUS ID58
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024521
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  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.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  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