Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2020-02-24 19:10:16 UTC
Primary IDFDB000911
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Thiophenecarboxaldehyde
Description2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienal, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Thiophenecarboxaldehyde is a sulfur tasting compound. 2-Thiophenecarboxaldehyde is found, on average, in the highest concentration within kohlrabis. This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods.
CAS Number98-03-3
Structure
Thumb
Synonyms
SynonymSource
2-ThienylaldehydeChEBI
alpha-FormylthiopheneChEBI
a-FormylthiopheneGenerator
Α-formylthiopheneGenerator
2-Carboxaldehyde-thiopheneHMDB
2-FormylthiopheneHMDB
2-ThienalHMDB
2-ThienaldehydeHMDB
2-ThienylcarboxaldehydeHMDB
2-ThiophenaldehydeHMDB
2-ThiophencarboxaldehydeHMDB
2-Thiophene carboxyaldehydeHMDB
2-ThiophenealdehydeHMDB
2-ThiophenecarbaldehydeHMDB
2-Thiophenic aldehydeHMDB
a-ThenaldehydeHMDB
alpha -FormylthiopheneHMDB
alpha -ThiophenecarboxaldehydeHMDB
alpha-ThiophenecarboxaldehydeHMDB
ThenaldehydeHMDB
Thiophen-2-carboxaldehydeHMDB
Thiophene-2-aldehydeHMDB
Thiophene-2-carbaldehydeHMDB
Thiophene-2-carboxaldehydeHMDB
ThiophenecarboxaldehydeHMDB
2-Thiophene carboxaldehydeMeSH
2-ThiophenecarboxaldehydeMeSH
α-formylthiophenebiospider
α-thiophenecarboxaldehydebiospider
2-thiophencarboxaldehydebiospider
2-thiophene carboxyaldehydebiospider
2-thiophenic aldehydebiospider
Alpha-formylthiophenebiospider
Alpha-thiophenecarboxaldehydebiospider
thiophen-2-carboxaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP1ALOGPS
logP1.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.53 m³·mol⁻¹ChemAxon
Polarizability10.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H4OS
IUPAC namethiophene-2-carbaldehyde
InChI IdentifierInChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyCNUDBTRUORMMPA-UHFFFAOYSA-N
Isomeric SMILESO=CC1=CC=CS1
Average Molecular Weight112.15
Monoisotopic Molecular Weight111.99828544
Classification
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.55%; H 3.59%; O 14.27%; S 28.59%DFC
Melting PointNot Available
Boiling PointBp1 44-45°DFC
Experimental Water SolubilityNot Available
Experimental logP1.02HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5917DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Thiophenecarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-7900000000-d6371ed8fe6f2eccb3ccSpectrum
GC-MS2-Thiophenecarboxaldehyde, non-derivatized, GC-MS Spectrumsplash10-03di-7900000000-d6371ed8fe6f2eccb3ccSpectrum
Predicted GC-MS2-Thiophenecarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9500000000-93e6893bbe030bf1e330Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1f60969e296f3b0cba41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-4dd8fbbe8bbb195dd6deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9300000000-907e39afe536b0219362Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a72fed5f995d0bbaa8e1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-62c0ff82f0c2e417c6dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f11e25c50e939d7018cfSpectrum
NMRNot Available
ChemSpider ID7086
ChEMBL IDCHEMBL328441
KEGG Compound IDNot Available
Pubchem Compound ID7364
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29717
CRC / DFC (Dictionary of Food Compounds) IDBMN04-F:BMN04-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID98-03-3
GoodScent IDrw1181011
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
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous
  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