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Showing Compound 2-Benzofurancarboxaldehyde (FDB011194)

Record Information
Version1.0
Creation date2010-04-08 22:09:31 UTC
Update date2015-07-20 22:38:47 UTC
Primary IDFDB011194
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Benzofurancarboxaldehyde
Description2-Benzofurancarboxaldehyde belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 2-Benzofurancarboxaldehyde is an almond and bitter tasting compound. Based on a literature review very few articles have been published on 2-Benzofurancarboxaldehyde.
CAS Number4265-16-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-Benzofuran-2-carbaldehydeHMDB
2-BenzofurancarbaldehydeHMDB
2-FormylbenzofuranHMDB
benzo(b)-2-FurfuralHMDB
Benzofuran-2-aldehydeHMDB
Benzofuran-2-carbaldehydeHMDB
Benzofuran-2-carboxaldehydeHMDB
CoumarilaldehydeHMDB
FEMA 3128HMDB
Nchem.328-comp4cHMDB
1-benzofuran-2-carbaldehydebiospider
Benzo(b)-2-furfuralbiospider
nchem.328-comp4cbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.49 g/LALOGPS
logP1.85ALOGPS
logP1.76ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.36 m³·mol⁻¹ChemAxon
Polarizability14.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H6O2
IUPAC name1-benzofuran-2-carbaldehyde
InChI IdentifierInChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
InChI KeyADDZHRRCUWNSCS-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC2=CC=CC=C2O1
Average Molecular Weight146.1427
Monoisotopic Molecular Weight146.036779436
Classification
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Aryl-aldehyde
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.97%; H 4.14%; O 21.90%DFC
Melting PointNot Available
Boiling PointBp1 135-145°DFC
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-MS2-Benzofurancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0005-4900000000-dcc3374805700c937ea8Spectrum
Predicted GC-MS2-Benzofurancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Benzofurancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-16dfc3383f54c36537182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-4e12c2ec9ce545437a6a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6w-9700000000-9f25755e68b764f2ff832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-5d97b0b041c7ad448b132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-5d97b0b041c7ad448b132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-bdb6e9d7d8b2bc4801932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-48b0b10869f445e3a63d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-1900000000-3276e50c7ccca3de768e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvr-9700000000-635df0a007953b99faea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-86dbc8125a6459f354432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-86dbc8125a6459f354432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-ae1d1b0367761fb72ed72021-09-24View Spectrum
NMRNot Available
ChemSpider ID55277
ChEMBL IDCHEMBL3189084
KEGG Compound IDNot Available
Pubchem Compound ID61341
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33183
CRC / DFC (Dictionary of Food Compounds) IDGDN81-S:GDN81-S
EAFUS ID302
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011591
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
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  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