Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2018-05-28 23:04:07 UTC
Primary IDFDB000952
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 2-furoate
DescriptionIt is used in food flavouring. Found in cranberries, guava fruits, raisins and other fruitsand is also present in baked potato, roasted filberts, roasted peanut, tomatoes, coffee, cocoa, okra (Hibiscus esculentus) and other foodstuffs.
CAS Number611-13-2
Structure
Thumb
Synonyms
SynonymSource
Methyl 2-furoic acidGenerator
2-(Methoxycarbonyl)furanHMDB
2-Furancarboxylic acid, methyl esterHMDB
2-Furoic acid methyl esterHMDB
2-Furoic acid, methyl esterHMDB
FEMA 2703HMDB
Furan-alpha-carboxylic acid methyl esterHMDB
Furancarboxylic acid, methyl esterHMDB
Furoic acid, methyl esterHMDB
Methyl 2-furancarboxylateHMDB
Methyl 2-furylcarboxylateHMDB
Methyl alpha-furoateHMDB
Methyl furoateHMDB
Methyl pyromucateHMDB
Pyromucic acid methyl esterHMDB
Methyl furan-2-carboxylic acidGenerator
Furan-α-carboxylic acid methyl esterbiospider
Methyl α-furoatebiospider
Methyl 2-furoatedb_source
Methyl furan-2-carboxylatebiospider
Predicted Properties
PropertyValueSource
Water Solubility21.3 g/LALOGPS
logP1.21ALOGPS
logP1.04ChemAxon
logS-0.77ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.47 m³·mol⁻¹ChemAxon
Polarizability11.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H6O3
IUPAC namemethyl furan-2-carboxylate
InChI IdentifierInChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI KeyHDJLSECJEQSPKW-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC=CO1
Average Molecular Weight126.11
Monoisotopic Molecular Weight126.031694058
Classification
Description belongs to the class of organic compounds known as furoic acid derivatives. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid derivatives
Direct ParentFuroic acid derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 57.14%; H 4.80%; O 38.06%DFC
Melting PointNot Available
Boiling PointBp 181.3°DFC
Experimental Water SolubilityNot Available
Experimental logP1.00HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9200000000-833b7b9afa39f92824b3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-aa000da7d8c856d2def3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002k-9100000000-8388d6d2b7b02ca5effcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-d36779f0148bb2b5642aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-55c50853d96b3ebcdf72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-9200000000-8438dbb91d58690c601fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-a500f5e752e9f06445b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-4cec740db88c5ace6cc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-9000000000-311cd6d24a0dcb471c4cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-61ff675ff38c7bf8561aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11408
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11902
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29750
CRC / DFC (Dictionary of Food Compounds) IDBNJ06-U:BNJ07-V
EAFUS ID2334
Dr. Duke ID2-METHYL-FUROATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029071
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fungal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).