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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:52 UTC
Update Date2022-03-07 02:55:28 UTC
HMDB IDHMDB0037723
Secondary Accession Numbers
  • HMDB37723
Metabolite Identification
Common Name2-Phenylethyl 2-furancarboxylate
Description2-Phenylethyl 2-furancarboxylate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. 2-Phenylethyl 2-furancarboxylate is a honey, mushroom, and musty tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 2-furancarboxylate.
Structure
Data?1563863078
Synonyms
ValueSource
2-Phenylethyl 2-furancarboxylic acidGenerator
2-Furancarboxylic acid, 2-phenylethyl esterHMDB
2-Furanecarboxylic acid, 2-phenylethyl esterHMDB
2-Furoic acid, phenethyl esterHMDB
2-Phenylethyl 2-furoateHMDB
beta-Phenylethyl furoateHMDB
FEMA 2865HMDB
Phenethyl 2-furoateHMDB
2-Phenylethyl furan-2-carboxylic acidGenerator
Chemical FormulaC13H12O3
Average Molecular Weight216.2326
Monoisotopic Molecular Weight216.07864425
IUPAC Name2-phenylethyl furan-2-carboxylate
Traditional Name2-furoic acid, phenethyl ester
CAS Registry Number7149-32-8
SMILES
O=C(OCCC1=CC=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
InChI KeyQKPSYARWSBJEDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point169.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility73.69 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.082 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP3.03ALOGPS
logP3.05ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.84 m³·mol⁻¹ChemAxon
Polarizability23.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.56531661259
DarkChem[M-H]-148.34531661259
DeepCCS[M+H]+147.43730932474
DeepCCS[M-H]-145.04930932474
DeepCCS[M-2H]-179.62830932474
DeepCCS[M+Na]+154.10530932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.132859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.432859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-150.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl 2-furancarboxylateO=C(OCCC1=CC=CC=C1)C1=CC=CO12496.3Standard polar33892256
2-Phenylethyl 2-furancarboxylateO=C(OCCC1=CC=CC=C1)C1=CC=CO11751.7Standard non polar33892256
2-Phenylethyl 2-furancarboxylateO=C(OCCC1=CC=CC=C1)C1=CC=CO11720.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0udj-8900000000-25d5d3ade6100e5acda92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate EI-B (Non-derivatized)splash10-0udj-8900000000-25d5d3ade6100e5acda92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9100000000-4816f9d298a13b9c5f862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 2-furancarboxylate 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 - 2-Phenylethyl 2-furancarboxylate 10V, Positive-QTOFsplash10-014i-0490000000-a895adca2cd86ecc43142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Positive-QTOFsplash10-0a4i-1910000000-8e76c2d409e383a175b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Positive-QTOFsplash10-0a4i-9400000000-3374cc84f7f22311463d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Negative-QTOFsplash10-014i-0390000000-4ff3c221e0c75aeec8032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Negative-QTOFsplash10-03xr-5920000000-74046930083395c3b6a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Negative-QTOFsplash10-014i-9200000000-b346087a1788371f270a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Negative-QTOFsplash10-014i-2190000000-c5bc509cbcdb187cfbba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Negative-QTOFsplash10-014i-9100000000-8a32e36c0c2f01d846f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Negative-QTOFsplash10-014i-9000000000-171a111f1a9a8b4252922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 10V, Positive-QTOFsplash10-0a4i-2930000000-4cc8dc1098047387fe3d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 20V, Positive-QTOFsplash10-052g-9400000000-6a12ea739fbeafb9ee102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-furancarboxylate 40V, Positive-QTOFsplash10-056v-9200000000-f908b6fd7b12aef8e0b42021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016853
KNApSAcK IDNot Available
Chemspider ID220359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound251531
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033701
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.. .