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Identification
YMDB IDYMDB01445
Name5-methyl-2-thiophenecarboxaldehyde
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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
Thumb
Synonyms
  • 2-Formyl-5-methylthiophene
  • 2-Thiophenecarboxaldehyde, 5-methyl-
  • 5-Methyl-2-carboxaldehyde-thiophene
  • 5-Methyl-2-formylthiophene
  • 5-Methyl-2-thiophencarboxaldehyde
  • 5-Methyl-2-thiophenecarbaldehyde
  • 5-Methylthiophene-2-aldehyde
  • 5-methylthiophene-2-carbaldehyde
  • 5-Methylthiophene-2-carboxaldehyde
  • Thiophen-2-carboxaldehyde, 5-methyl
  • thiophene, 2-Methyl, 5-formyl
  • 5-Methyl-2-thenaldehyde
  • 5-METHYL-2-thiophene-carboxaldehyde
CAS number13679-70-4
WeightAverage: 126.176
Monoisotopic: 126.013935504
InChI KeyVAUMDUIUEPIGHM-UHFFFAOYSA-N
InChIInChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
IUPAC Name5-methylthiophene-2-carbaldehyde
Traditional IUPAC Name5-methylthiophene-2-carbaldehyde
Chemical FormulaC6H6OS
SMILESCC1=CC=C(S1)C=O
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9600000000-754d84071daa2a1e1a89JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-4b95e3f2cd80beee97f5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-a241a16e81350863c258JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9000000000-6029d72af37e47d77c4eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-10d6842770f580c6241bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-9800000000-e56006c2ee248edcda74JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-ad2587a1132cca241225JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-bc15521b712d4274d7b9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-d392bf2018f73e7ad748JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9j-9000000000-257eff7c93e1e8fc0dbaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fba-9500000000-2b9a89c4062135124824JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1f8e26a9223c334af172JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-58ef56390618d6edb6b6JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0032431
Pubchem Compound ID61663
Kegg IDNot Available
ChemSpider ID55568
FOODB IDFDB009874
Wikipedia IDNot Available
BioCyc IDNot Available