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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:05 UTC
Update Date2019-07-23 06:12:41 UTC
HMDB IDHMDB0033159
Secondary Accession Numbers
  • HMDB33159
Metabolite Identification
Common Name2-Propanoylthiophene
Description2-Propanoylthiophene, also known as ethyl 2-thienyl ketone or 1-(2-thienyl)propanone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Propanoylthiophene is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propanoylthiophene is a caramel and creamy tasting compound. Outside of the human body,.
Structure
Data?1563862361
Synonyms
ValueSource
1 -(Thienyl)-1 -propanoneHMDB
1-(2-THIENYL)-1-propanoneHMDB
1-(2-Thienyl)-1-propanone, 9ciHMDB
1-(2-Thienyl)propan-1-oneHMDB
1-(2-Thienyl)propanoneHMDB
1-(Thiophen-2-yl)propan-1-oneHMDB
1-Thien-2-ylpropan-1-oneHMDB
1-Thiophene-2-yl-propan-1-oneHMDB
2-(1-Propionyl)thiopheneHMDB
2-PropionylthiopheneHMDB
Ethyl 2-thienyl ketoneHMDB
ETHYL-2-thienyl ketoneHMDB
Ethyl-2-thienylketoneHMDB
PropiothienoneHMDB
Thiophene, 2-propionylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name1-(thiophen-2-yl)propan-1-one
Traditional Name1-(thiophen-2-yl)propan-1-one
CAS Registry Number13679-75-9
SMILES
CCC(=O)C1=CC=CS1
InChI Identifier
InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI KeyMFPZQZZWAMAHOY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP1.94ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.54ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.98 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-6900000000-687b74b54553e39ce68bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-6900000000-687b74b54553e39ce68bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-f29c630c029d8c131288Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b9632053f38106d4efbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-7900000000-0e4d25fc663a434c0b07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umi-9200000000-f3ff9d4306420571e86cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-cdf74ecb7667544689c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-8900000000-d49267c34d8eb2dd76c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-861cde923ef211bfeb87Spectrum
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
FoodDB IDFDB011165
KNApSAcK IDNot Available
Chemspider ID24390
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26179
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .