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Showing Compound Rhubafuran (FDB014839)

Record Information
Version1.0
Creation date2010-04-08 22:11:30 UTC
Update date2015-07-20 23:11:50 UTC
Primary IDFDB014839
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRhubafuran
DescriptionRhubafuran 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. Rhubafuran is a grapefruit, green, and rhubarb tasting compound. Based on a literature review very few articles have been published on Rhubafuran.
CAS Number82461-14-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,4-Dimethyl-4-phenyltetrahydrofuranHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4R)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4S)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-cis-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-trans-furanHMDB
Furan, tetrahydro-2,4-dimethyl-4-phenyl-biospider
Furan, tetrahydro-2,4-dimethyl-4-phenyl-, (2R,4R)-rel-biospider
Furan, tetrahydro-2,4-dimethyl-4-phenyl-, (2R,4S)-rel-biospider
Furan, Tetrahydro-2,4-dimethyl-4-phenyl-, Cis-biospider
Furan, tetrahydro-2,4-dimethyl-4-phenyl-, trans-biospider
Rhubafurandb_source
Tetrahydro-2,4-dimethyl-4-phenyl-(2R,4R)-rel-furanHMDB
Tetrahydro-2,4-dimethyl-4-phenyl-(2R,4S)-rel-furanHMDB
Tetrahydro-2,4-dimethyl-4-phenyl-cis-furanHMDB
Tetrahydro-2,4-dimethyl-4-phenyl-furanHMDB
Tetrahydro-2,4-dimethyl-4-phenyl-trans-furanHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.36ALOGPS
logP2.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H16O
IUPAC name2,4-dimethyl-4-phenyloxolane
InChI IdentifierInChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyGPMLJOOQCIHFET-UHFFFAOYSA-N
Isomeric SMILESCC1CC(C)(CO1)C1=CC=CC=C1
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
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 CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRhubafuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uxr-3900000000-0ec7fba714302f4b7d32Spectrum
Predicted GC-MSRhubafuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRhubafuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-00e226a44d33703b223f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-7c17d53a2b35f14c4cf92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-5900000000-23f44fa393276ff62b132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d5ea5f05ac64b70152892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-cb98433a831a5ab42a812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-6900000000-8ec1f18e6c954fcb5a542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-6900000000-03ddd5c55cde9da5b35f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-3900000000-87f8cec07c1b773b957e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9200000000-eb448e1cb3a03ad46eb42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0900000000-facdb00197977b2acd7a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-8900000000-819882f643fb1f430cf42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-4900000000-0141768bd7fdbd9c99b62021-09-22View Spectrum
NMRNot Available
ChemSpider ID101722
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID113514
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36021
CRC / DFC (Dictionary of Food Compounds) IDJWP97-V:JWP97-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1043021
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grapefruit
  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