2-ACETYL-5-METHYLTHIOPHENE (CHEM004607)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:35 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004607
Identification
Common Name2-ACETYL-5-METHYLTHIOPHENE
ClassSmall Molecule
Description2-Acetyl-5-methylthiophene is found in coffee and coffee products. Organoleptic. 2-Acetyl-5-methylthiophene is a constituent of coffee aroma.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass140.203 g/mol
Monoisotopic Mass140.030 g/mol
CAS Registry Number13679-74-8
IUPAC Name1-(5-methylthiophen-2-yl)ethan-1-one
Traditional Name1-(5-methylthiophen-2-yl)ethanone
SMILESCC(=O)C1=CC=C(C)S1
InChI IdentifierInChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyYOSDTJYMDAEEAZ-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
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-4c66752fc8804d643e45Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-4c66752fc8804d643e45Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f97-9500000000-221c37dd9da034c664abSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1900000000-640d0548b77c8bee049eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-d5cda2cde3b42a3cf496Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-9100000000-778edf9bc1e5639e6a20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-8d2883b88cb85db2468dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-7900000000-379dca35222ec29a2d2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-c11026cd152a1cdb971cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9800000000-d308e316b19ec08aa047Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-a0a484d501488a121d7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-aad30a1553a79b62b296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9300000000-9f4e18798c9347ccb7fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-ec78a34f16e305ec52beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9100000000-1592b3cfba6fbe6f4a9eSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033130
FooDB IDFDB011131
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID75479
ChEBI IDNot Available
PubChem Compound ID83655
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.