2-ACETYL-5-METHYLTHIOPHENE (CHEM004607)

Record Information
Version1.0
Creation Date2016-05-19 01:52:35 UTC
Update Date2026-08-24 09:10:58 UTC
Accession NumberCHEM004607
Identification
Common Name2-ACETYL-5-METHYLTHIOPHENE
ClassSmall Molecule
Description
2-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
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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.