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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:28 UTC
Update Date2021-10-13 08:30:54 UTC
HMDB IDHMDB0041009
Secondary Accession Numbers
  • HMDB41009
Metabolite Identification
Common Name7-Methyl-2-benzofurancarboxaldehyde
Description7-Methyl-2-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. Based on a literature review very few articles have been published on 7-Methyl-2-benzofurancarboxaldehyde.
Structure
Data?1563863614
SynonymsNot Available
Chemical FormulaC10H8O2
Average Molecular Weight160.1693
Monoisotopic Molecular Weight160.0524295
IUPAC Name7-methyl-1-benzofuran-2-carbaldehyde
Traditional Name7-methyl-1-benzofuran-2-carbaldehyde
CAS Registry Number57897-70-8
SMILES
CC1=C2OC(C=O)=CC2=CC=C1
InChI Identifier
InChI=1S/C10H8O2/c1-7-3-2-4-8-5-9(6-11)12-10(7)8/h2-6H,1H3
InChI KeyJXPVJVSXZDJGIZ-UHFFFAOYSA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 - 59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility448.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP10(2.14) g/LALOGPS
logP10(2.28) g/LChemAxon
logS10(-3.1) g/LALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.4 m³·mol⁻¹ChemAxon
Polarizability16.83 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.87431661259
DarkChem[M-H]-131.11331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1900000000-9e08694aa88a5adde4842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 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 - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOFsplash10-03di-0900000000-2fb2b6d574d8932a880f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOFsplash10-03di-0900000000-52137a7f12e4f358c2502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOFsplash10-014r-9500000000-b4ca2ca3bcbbd1db6d162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOFsplash10-0a4i-0900000000-a2dc0d3c0b8a3b8cd4222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOFsplash10-0a59-0900000000-9fa065fe24461bc47e2e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOFsplash10-0a59-1900000000-234383921699d7cedbc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOFsplash10-01q9-0900000000-d6d9605a49c2baeb1b1a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOFsplash10-05o0-0900000000-e084f5772e6f2a28cb262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOFsplash10-00mo-9100000000-61a7ca0b481b09be40d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOFsplash10-001i-0900000000-c0c4b3e04b2d5dbfb7252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOFsplash10-001i-0900000000-c0c4b3e04b2d5dbfb7252021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOFsplash10-001i-2900000000-8e482c160fc399f0dbe42021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020871
KNApSAcK IDNot Available
Chemspider ID8686554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10511153
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1075191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .