Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2018-05-29 01:31:38 UTC
Primary IDFDB017415
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Methyl-2-furanacrolein
DescriptionFlavouring ingredient. Constituent of roasted sesame seed oil. alpha-Methyl-2-furanacrolein is found in fats and oils.
CAS Number874-66-8
Structure
Thumb
Synonyms
SynonymSource
a-Methyl-2-furanacroleinGenerator
Α-methyl-2-furanacroleinGenerator
2-FurfurylidenepropionaldehydeHMDB
2-Methyl-3-(2-furyl)-2-propenalHMDB
2-Methyl-3-(2-furyl)acroleinHMDB
2-Methyl-3-(2-furyl)propenalHMDB
2-Methyl-3-furanacroleinHMDB
2-Methyl-3-furylacroleinHMDB
3-(2-Furanyl)-2-methyl-2-propenalHMDB
3-(2-Furyl)methacrylaldehydeHMDB
a-Methyl-2-furanacrolein, 8ciHMDB
alpha-Methyl-beta-(2-furyl)acroleinHMDB
alpha-MethylfurylacroleinHMDB
FEMA 2704HMDB
Furfurylidene-2-propanalHMDB
Furfurylidine-2-propanalHMDB
1-(2,4-Dimethyl-5-oxazolyl)ethanone, 9ciHMDB
2-Furanacrolein, alpha-methyl-biospider
2-Propenal, 3-(2-furanyl)-2-methyl-biospider
3-Furanacrolein, 2-methyl-biospider
a-Methyl-2-furanacrolein, 8CIdb_source
alpha-Methyl-2-furanacroleinbiospider
Alpha-methylfurylacroleinbiospider
Predicted Properties
PropertyValueSource
Water Solubility4.3 g/LALOGPS
logP1.52ALOGPS
logP1.43ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.88 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8O2
IUPAC name(2E)-3-(furan-2-yl)-2-methylprop-2-enal
InChI IdentifierInChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
InChI KeyZNBXZUKDRRRQJK-FNORWQNLSA-N
Isomeric SMILESC\C(C=O)=C/C1=CC=CO1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
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 70.58%; H 5.92%; O 23.50%DFC
Melting PointNot Available
Boiling PointBp35 126°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 Indexn22D 1.6093DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-9600000000-3fe1c84f0c39517220ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b61436d7e8a39f301a5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-4900000000-d9b77e393b42c10c3681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-bfcb64bb8fbd9c76e616View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-9799933631d9734b6a31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-ac737a6d04b31ebf3044View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-9400000000-3f441d0502e9636e04afView in MoNA
ChemSpider ID4844882
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6210220
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38176
CRC / DFC (Dictionary of Food Compounds) IDKXO17-K:KXO17-K
EAFUS ID2236
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032701
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
spice
  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.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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