Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:59 UTC
Primary IDFDB015032
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(3-Phenylpropyl)tetrahydrofuran
Description2-(3-Phenylpropyl)tetrahydrofuran, also known as tetrahydro-2-(3-phenylpropyl)-furan or 1-phenyl-3-(tetrahydrofuryl-2)propane, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(3-Phenylpropyl)tetrahydrofuran is a sweet, fruity, and green tasting compound.
CAS Number3208-40-0
Structure
Thumb
Synonyms
SynonymSource
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
1-Phenyl-3-(Tetrahydrofuryl-2)propanebiospider
Furan, tetrahydro-2-(3-phenylpropyl)-biospider
Tetrahydro-2-(3-phenylpropyl)furan, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP3.54ALOGPS
logP3.49ChemAxon
logS-4.8ALOGPS
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 RuleYesChemAxon
Chemical FormulaC13H18O
IUPAC name2-(3-phenylpropyl)oxolane
InChI IdentifierInChI=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
Isomeric SMILESC(CC1CCCO1)CC1=CC=CC=C1
Average Molecular Weight190.2814
Monoisotopic Molecular Weight190.135765198
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.06%; H 9.53%; O 8.41%DFC
Melting PointNot Available
Boiling PointBp3 124-126°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.99DFC
Refractive Indexn20D 1.5140DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-9cdf862908381cb7e002JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-cb33d4c9f3c9daa84431JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-7900000000-31708fce6e40aa5e97dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-030f237b69e3329ae720JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-909cf7866a61fb32552eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-4c2c2e0c1e9aba31b067JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-9700000000-48c1c21f8a72d9d53d2cJSpectraViewer
ChemSpider ID56269
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62490
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36178
CRC / DFC (Dictionary of Food Compounds) IDJXY31-X:JXY31-X
EAFUS ID3031
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017821
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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