Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:04 UTC
Update Date2023-02-21 17:18:04 UTC
HMDB IDHMDB0013815
Secondary Accession Numbers
  • HMDB13815
Metabolite Identification
Common Name2,3-Dihydrobenzofuran
Description2,3-Dihydrobenzofuran, also known as coumaran or dihydrocoumarone, belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. 2,3-Dihydrobenzofuran has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,3-dihydrobenzofuran a potential biomarker for the consumption of these foods. 2,3-Dihydrobenzofuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,3-Dihydrobenzofuran.
Structure
Data?1676999883
Synonyms
ValueSource
CoumaranChEBI
2,3-Dihydro-1-benzofuranHMDB
2,3-Dihydro-benzofuraHMDB
2,3-DihydrobenzofuraneHMDB
Coumaran (2,3-dihydrobenzofuran)HMDB
DihydrobenzofuranHMDB
DihydrocoumaroneHMDB
KumaranHMDB
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name2,3-dihydro-1-benzofuran
Traditional Name2,3-dihydrobenzofuran
CAS Registry Number496-16-2
SMILES
[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]
InChI Identifier
InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
InChI KeyHBEDSQVIWPRPAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-21.5 °CNot Available
Boiling Point188.00 to 189.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1491 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.14Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.27 g/LALOGPS
logP2.16ALOGPS
logP1.86ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.83 m³·mol⁻¹ChemAxon
Polarizability13.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.71731661259
DarkChem[M-H]-120.66631661259
DeepCCS[M+H]+142.5630932474
DeepCCS[M-H]-140.26230932474
DeepCCS[M-2H]-175.80830932474
DeepCCS[M+Na]+150.96830932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.632859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-120.432859911
AllCCS[M+Na-2H]-121.832859911
AllCCS[M+HCOO]-123.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydrobenzofuran[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]2047.1Standard polar33892256
2,3-Dihydrobenzofuran[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]1116.2Standard non polar33892256
2,3-Dihydrobenzofuran[H]C1=C([H])C([H])=C2C(OC([H])([H])C2([H])[H])=C1[H]1089.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydrobenzofuran EI-B (Non-derivatized)splash10-00dl-9800000000-3ba67e4900f8c1b81fb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,3-Dihydrobenzofuran EI-B (Non-derivatized)splash10-00dl-9800000000-3ba67e4900f8c1b81fb52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydrobenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-c21f5fa889e8b36e33162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydrobenzofuran 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-Dihydrobenzofuran 10V, Positive-QTOFsplash10-00di-0900000000-6da2aec60f8895cb73912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 20V, Positive-QTOFsplash10-00di-2900000000-dacf2ec132313979105e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 40V, Positive-QTOFsplash10-0fb9-9100000000-0901a78bdaa1deb059a32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 10V, Negative-QTOFsplash10-014i-0900000000-9cb5cffa8f708c5ff3b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 20V, Negative-QTOFsplash10-014i-0900000000-42fe63a2d1e38c49f3012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 40V, Negative-QTOFsplash10-004l-9000000000-91b4ff7bfea476c008e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 10V, Positive-QTOFsplash10-00di-0900000000-b29a5171701d3aae862e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 20V, Positive-QTOFsplash10-00di-2900000000-2f072e905eae5ae48cd02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 40V, Positive-QTOFsplash10-0fvl-9100000000-e75a80de77f1731153a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 10V, Negative-QTOFsplash10-014i-0900000000-972f865a96261dcb891a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 20V, Negative-QTOFsplash10-014l-8900000000-481312547ceb5b95479c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydrobenzofuran 40V, Negative-QTOFsplash10-0006-9600000000-cfbc92962f7022af13862021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111651
KNApSAcK IDC00039027
Chemspider ID21106522
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10329
PDB IDNot Available
ChEBI ID87607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1161681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available