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5-Methyl-2-furancarboxaldehyde (FDB010991)

Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2019-11-26 03:04:27 UTC
Primary IDFDB010991
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methyl-2-furancarboxaldehyde
Description5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-Methyl-2-furancarboxaldehyde is an almond, burnt sugar, and caramel tasting compound. 5-Methyl-2-furancarboxaldehyde has been detected, but not quantified in, several different foods, such as red raspberries (Rubus idaeus), pepper (c. frutescens), evergreen blackberries (Rubus laciniatus), yellow bell peppers (Capsicum annuum), and rabbiteye blueberries (Vaccinium virgatum). This could make 5-methyl-2-furancarboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Methyl-2-furancarboxaldehyde.
CAS Number620-02-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP0.69ALOGPS
logP0.95ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.18 m³·mol⁻¹ChemAxon
Polarizability11.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6O2
IUPAC name5-methylfuran-2-carbaldehyde
InChI IdentifierInChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyOUDFNZMQXZILJD-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(O1)C=O
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
Classification
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.45%; H 5.49%; O 29.06%DFC
Melting PointNot Available
Boiling PointBp12 79-81°DFC
Experimental Water SolubilityNot Available
Experimental logP0.67SANGSTER (1994)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 1.11DFC
Refractive Indexn20D 1.5263DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0nmi-8900000000-ebe250fc2bb6f6b2db632015-03-01View Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-0900000000-a5a13e591b36b86e11b6Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-0nmi-8900000000-5ccf71472dd6f90fd628Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-0ik9-9500000000-a4ea6639be196a5f2f38Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-114i-9700000000-9e971b7e848b7697026fSpectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-0900000000-a5a13e591b36b86e11b6Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-0nmi-8900000000-5ccf71472dd6f90fd628Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-0ik9-9500000000-a4ea6639be196a5f2f38Spectrum
GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-114i-9700000000-9e971b7e848b7697026fSpectrum
Predicted GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-9400000000-5c85af2fdb6928c0e667Spectrum
Predicted GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Methyl-2-furancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c63b19ba1fb01c3f73c72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-5900000000-e191ecce20ba1f4b3c422016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-c8cb53cf4ecdff6209472016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8e0efc57ee7fbf5bb4bb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-776db841f073bbf3d98f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9000000000-ee3f66e726955f16f50d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ik9-9500000000-47f08c50e06597c77e0c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kv3-9000000000-f6f1137a9c602b5fbac02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-9000000000-f1fb7f3506e3e5e4c2bf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pc0-9600000000-2e8a9bc3b664619f4ae32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-9000000000-00cedf36d1d313c39f4a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03yi-9000000000-7291694296b0cf2beb372021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID11600
ChEMBL IDCHEMBL2230304
KEGG Compound IDC11115
Pubchem Compound ID12097
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33002
CRC / DFC (Dictionary of Food Compounds) IDFXW05-Q:FXW05-Q
EAFUS ID2330
Dr. Duke ID5-METHYL-FURFURAL|5-METHYL-2-FURFURAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID620-02-0
GoodScent IDrw1032681
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
almond
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
caramel
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt sugar
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burntsugar
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).