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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:46 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032431
Secondary Accession Numbers
  • HMDB32431
Metabolite Identification
Common Name5-Methyl-2-thiophenecarboxaldehyde
Description5-Methyl-2-thiophenecarboxaldehyde, also known as 2-formyl-5-methylthiophene or 5-methyl-2-carboxaldehyde-thiophene, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 5-Methyl-2-thiophenecarboxaldehyde.
Structure
Data?1563862262
Synonyms
ValueSource
2-Formyl-5-methylthiopheneHMDB
5-Methyl-2-carboxaldehyde-thiopheneHMDB
5-Methyl-2-formylthiopheneHMDB
5-Methyl-2-thenaldehydeHMDB
5-Methyl-2-thiophencarboxaldehydeHMDB
5-METHYL-2-thiophene-carboxaldehydeHMDB
5-Methyl-2-thiophenecarbaldehydeHMDB
5-Methylthiophene-2-aldehydeHMDB
5-Methylthiophene-2-carbaldehydeHMDB
5-Methylthiophene-2-carboxaldehydeHMDB
Thiophen-2-carboxaldehyde, 5-methylHMDB
Thiophene, 2-methyl, 5-formylHMDB
Chemical FormulaC6H6OS
Average Molecular Weight126.176
Monoisotopic Molecular Weight126.013935504
IUPAC Name5-methylthiophene-2-carbaldehyde
Traditional Name5-methylthiophene-2-carbaldehyde
CAS Registry Number13679-70-4
SMILES
CC1=CC=C(S1)C=O
InChI Identifier
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyVAUMDUIUEPIGHM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub Class2,5-disubstituted thiophenes
Direct Parent2,5-disubstituted thiophenes
Alternative Parents
Substituents
  • 2,5-disubstituted thiophene
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.9 g/LALOGPS
logP1.42ALOGPS
logP2.24ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.59 m³·mol⁻¹ChemAxon
Polarizability12.82 ųChemAxon
Number of Rings1ChemAxon
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]+125.0231661259
DarkChem[M-H]-120.48731661259
DeepCCS[M+H]+126.0230932474
DeepCCS[M-H]-123.42330932474
DeepCCS[M-2H]-159.98130932474
DeepCCS[M+Na]+134.69730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1765.6Standard polar33892256
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1061.1Standard non polar33892256
5-Methyl-2-thiophenecarboxaldehydeCC1=CC=C(S1)C=O1086.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9600000000-754d84071daa2a1e1a892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 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 - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-4b95e3f2cd80beee97f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-004i-4900000000-a241a16e81350863c2582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-0f6t-9000000000-6029d72af37e47d77c4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-004i-5900000000-10d6842770f580c6241b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-00or-9800000000-e56006c2ee248edcda742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-05fr-9000000000-ad2587a1132cca2412252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOFsplash10-004i-0900000000-bc15521b712d4274d7b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOFsplash10-0a4i-4900000000-d392bf2018f73e7ad7482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOFsplash10-0k9j-9000000000-257eff7c93e1e8fc0dba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOFsplash10-0fba-9500000000-2b9a89c40621351248242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOFsplash10-0002-9000000000-1f8e26a9223c334af1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOFsplash10-0002-9000000000-58ef56390618d6edb6b62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB009874
KNApSAcK IDNot Available
Chemspider ID55568
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61663
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .