Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:30 UTC
Update Date2023-02-21 17:26:22 UTC
HMDB IDHMDB0038176
Secondary Accession Numbers
  • HMDB38176
Metabolite Identification
Common Namealpha-Methyl-2-furanacrolein
Descriptionalpha-Methyl-2-furanacrolein 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. alpha-Methyl-2-furanacrolein is a cinnamon, herbal, and spice tasting compound. alpha-Methyl-2-furanacrolein has been detected, but not quantified in, fats and oils. This could make alpha-methyl-2-furanacrolein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Methyl-2-furanacrolein.
Structure
Data?1677000382
Synonyms
ValueSource
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
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name(2E)-3-(furan-2-yl)-2-methylprop-2-enal
Traditional Name(2E)-3-(furan-2-yl)-2-methylprop-2-enal
CAS Registry Number874-66-8
SMILES
C\C(C=O)=C/C1=CC=CO1
InChI Identifier
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
InChI KeyZNBXZUKDRRRQJK-FNORWQNLSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point110.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility2865 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.741 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.14731661259
DarkChem[M-H]-127.07931661259
DeepCCS[M+H]+136.37230932474
DeepCCS[M-H]-133.64730932474
DeepCCS[M-2H]-170.23730932474
DeepCCS[M+Na]+145.38930932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.032859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-128.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Methyl-2-furanacroleinC\C(C=O)=C/C1=CC=CO11778.1Standard polar33892256
alpha-Methyl-2-furanacroleinC\C(C=O)=C/C1=CC=CO11086.9Standard non polar33892256
alpha-Methyl-2-furanacroleinC\C(C=O)=C/C1=CC=CO11133.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Methyl-2-furanacrolein GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-9600000000-3fe1c84f0c39517220cc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Methyl-2-furanacrolein 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 - alpha-Methyl-2-furanacrolein 10V, Positive-QTOFsplash10-000i-0900000000-b61436d7e8a39f301a5e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 20V, Positive-QTOFsplash10-052r-4900000000-d9b77e393b42c10c36812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 40V, Positive-QTOFsplash10-0a4i-9300000000-bfcb64bb8fbd9c76e6162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 10V, Negative-QTOFsplash10-000i-0900000000-9799933631d9734b6a312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 20V, Negative-QTOFsplash10-000i-1900000000-ac737a6d04b31ebf30442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 40V, Negative-QTOFsplash10-0zg0-9400000000-3f441d0502e9636e04af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 10V, Negative-QTOFsplash10-000i-1900000000-f174f101b55de91f47382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 20V, Negative-QTOFsplash10-0a4i-4900000000-1e1ae4a616a0bef979ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 40V, Negative-QTOFsplash10-014l-9000000000-d1c44819cdb5029980c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 10V, Positive-QTOFsplash10-001r-9600000000-4f63115ad5f157a291c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 20V, Positive-QTOFsplash10-001r-9300000000-184c627e77463050ebce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Methyl-2-furanacrolein 40V, Positive-QTOFsplash10-014i-9000000000-84fe7fc41ae763bb5f892021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017415
KNApSAcK IDNot Available
Chemspider ID4844882
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6210220
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032701
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.. .