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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:54 UTC
Update Date2019-07-23 06:12:36 UTC
HMDB IDHMDB0033130
Secondary Accession Numbers
  • HMDB33130
Metabolite Identification
Common Name2-Acetyl-5-methylthiophene
Description2-Acetyl-5-methylthiophene is found in coffee and coffee products. Organoleptic. 2-Acetyl-5-methylthiophene is a constituent of coffee aroma.
Structure
Data?1563862356
Synonyms
ValueSource
-Methyl-5-acetylthiopheneHMDB
1-(5-Methyl-2-thienyl)-ethanoneHMDB
1-(5-Methyl-2-thienyl)ethan-1-oneHMDB
1-(5-Methyl-2-thienyl)ethanoneHMDB
1-(5-Methyl-2-thienyl)ethanone, 9ciHMDB
1-(5-Methylthiophen-2-yl)ethanoneHMDB
2-Methyl-5-acetylthiopheneHMDB
5-Methyl-2-acetylthiopheneHMDB
Ketone, methyl 5-methyl-2-thienylHMDB
Methyl 5-methyl-2-thienyl ketoneHMDB
MethylthienylcetoneHMDB
Thiophene, 2-acetyl-5-methylHMDB
Chemical FormulaC7H8OS
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
IUPAC Name1-(5-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(5-methylthiophen-2-yl)ethanone
CAS Registry Number13679-74-8
SMILES
CC(=O)C1=CC=C(C)S1
InChI Identifier
InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyYOSDTJYMDAEEAZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP1.67ALOGPS
logP2.09ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.16ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.41 m³·mol⁻¹ChemAxon
Polarizability14.9 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-4c66752fc8804d643e45JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-4c66752fc8804d643e45JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f97-9500000000-221c37dd9da034c664abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1900000000-640d0548b77c8bee049eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-d5cda2cde3b42a3cf496JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9100000000-778edf9bc1e5639e6a20JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-8d2883b88cb85db2468dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-7900000000-379dca35222ec29a2d2dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-c11026cd152a1cdb971cJSpectraViewer | MoNA
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 IDFDB011131
KNApSAcK IDNot Available
Chemspider ID75479
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83655
PDB IDNot Available
ChEBI 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.. .