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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:21 UTC
Update Date2021-10-13 06:54:32 UTC
HMDB IDHMDB0036178
Secondary Accession Numbers
  • HMDB36178
Metabolite Identification
Common Name2-(3-Phenylpropyl)tetrahydrofuran
Description2-(3-Phenylpropyl)tetrahydrofuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-(3-Phenylpropyl)tetrahydrofuran is a sweet, fruity, and green tasting compound. Based on a literature review very few articles have been published on 2-(3-Phenylpropyl)tetrahydrofuran.
Structure
Data?1563862833
Synonyms
ValueSource
1-Phenyl-3-(tetrahydrofuryl-2)propaneHMDB
2-HydrocinnamyltetrahydrofuranHMDB
alpha-(3-Phenylpropyl)tetrahydrofuranHMDB
FEMA 2898HMDB
tetrahydro-2-(3-Phenylpropyl)-furanHMDB
tetrahydro-2-(3-Phenylpropyl)furanHMDB
tetrahydro-2-(3-Phenylpropyl)furan, 9ciHMDB
Chemical FormulaC13H18O
Average Molecular Weight190.2814
Monoisotopic Molecular Weight190.135765198
IUPAC Name2-(3-phenylpropyl)oxolane
Traditional Name2-(3-phenylpropyl)oxolane
CAS Registry Number3208-40-0
SMILES
C(CC1CCCO1)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,6-7,13H,4-5,8-11H2
InChI KeyPBXKRPSGIACPQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 to 107.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.506 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP10(3.54) g/LALOGPS
logP10(3.49) g/LChemAxon
logS10(-4.8) g/LALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.79 m³·mol⁻¹ChemAxon
Polarizability23.12 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]+144.26731661259
DarkChem[M-H]-141.86731661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3-Phenylpropyl)tetrahydrofuranC(CC1CCCO1)CC1=CC=CC=C12075.5Standard polar33892256
2-(3-Phenylpropyl)tetrahydrofuranC(CC1CCCO1)CC1=CC=CC=C11523.6Standard non polar33892256
2-(3-Phenylpropyl)tetrahydrofuranC(CC1CCCO1)CC1=CC=CC=C11553.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-9cdf862908381cb7e0022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 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-(3-Phenylpropyl)tetrahydrofuran 10V, Positive-QTOFsplash10-0006-1900000000-cb33d4c9f3c9daa844312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Positive-QTOFsplash10-0006-7900000000-31708fce6e40aa5e97df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Positive-QTOFsplash10-0006-9200000000-030f237b69e3329ae7202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Negative-QTOFsplash10-000i-0900000000-909cf7866a61fb32552e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Negative-QTOFsplash10-000i-1900000000-4c2c2e0c1e9aba31b0672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Negative-QTOFsplash10-054x-9700000000-48c1c21f8a72d9d53d2c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Negative-QTOFsplash10-000i-0900000000-e256e4b34c2e1cd9831e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Negative-QTOFsplash10-000i-0900000000-689518065edc0b49f6752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Negative-QTOFsplash10-002f-9300000000-ef629f8e3fee3818faa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 10V, Positive-QTOFsplash10-0006-5900000000-84e48bf2c036dbe1d31c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 20V, Positive-QTOFsplash10-0006-9400000000-12bba1e6d274c7c9e3ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-Phenylpropyl)tetrahydrofuran 40V, Positive-QTOFsplash10-002f-9200000000-d3149cb54bcbcf68d0882021-09-24Wishart 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 IDFDB015032
KNApSAcK IDNot Available
Chemspider ID56269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62490
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017821
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.. .