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Showing Compound Anethofuran (FDB020582)

Record Information
Version1.0
Creation date2010-04-08 22:15:07 UTC
Update date2019-11-26 03:19:10 UTC
Primary IDFDB020582
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAnethofuran
DescriptionAnethofuran belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Anethofuran is a dill tasting compound. Anethofuran has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make anethofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anethofuran.
CAS Number70786-44-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,3,3a,4,5,7a-hexahydro-3,6-Dimethylbenzofuran, 9ciHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuranHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranHMDB
3,7-Dimethyl-4,5,6,9-tetrahydrocoumaranHMDB
3,9-Epoxy-1-P-mentheneHMDB
Dill etherHMDB
(+-)-Dill ethermanual
2,3,3a,4,5,7a-Hexahydro-3,6-dimethylbenzofuran, 9CIdb_source
3,7-dimethyl-4,5,6,9-tetrahydrocoumarandb_source
3,9-epoxy-1-p-menthenebiospider
Anethofurandb_source
Predicted Properties
PropertyValueSource
Water Solubility0.88 g/LALOGPS
logP2.26ALOGPS
logP1.98ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.71 m³·mol⁻¹ChemAxon
Polarizability18.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O
IUPAC name3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
InChI IdentifierInChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
InChI KeyDBDSRLQPJKTGQF-UHFFFAOYSA-N
Isomeric SMILESCC1OCC2C=C(C)CCC12
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.90%; H 10.59%; O 10.51%DFC
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-MSAnethofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05ox-9700000000-73bee477974d31c8dd6dSpectrum
Predicted GC-MSAnethofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAnethofuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ee45d7b0c89f3a812d712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-afbae20abe9a3bf678872017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-9100000000-011eafd0d4a01053591f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-6ebf424524bdac5e1ffe2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-09de5ab77a0a8e1df4532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-4900000000-ccb71622a804193ac25e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-ef9d0a438bc0672b1a392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7900000000-366b79432d93e18b41332021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-0250a390f927b022dd082021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pbi-6900000000-4ed0414891e9d698330c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n3-9300000000-fcef5d498e3e40db26212021-09-23View Spectrum
NMRNot Available
ChemSpider ID509626
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID586292
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40766
CRC / DFC (Dictionary of Food Compounds) IDMVB17-F:MVB17-F
EAFUS ID958
Dr. Duke IDDILL-ETHER|3,7-DIMETHYL-4,5,6,9-TETRAHYDROCOUMARAN|3,6-DIMETHYL-2,3,3A,4,5,7A-HEXAHYDROBENZOFURAN|ANETHOFURAN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593891
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
dill
  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 ReferenceNot Available