3-Acetyl-2,5-dimethylthiophene (CHEM033748)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:24:13 UTC
Update Date2026-04-05 10:19:11 UTC
Accession NumberCHEM033748
Identification
Common Name3-Acetyl-2,5-dimethylthiophene
ClassSmall Molecule
Description3-Acetyl-2,5-dimethylthiophene is a flavouring ingredient.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2,5-Dimethyl-3-thienyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanoneHMDB
1-(2,5-Dimethyl-3-thienyl)ethanone, 9ciHMDB
2,5-Dimethyl-3-acetylthiopheneHMDB
2,5-Dimethyl-3-thienyl methyl ketoneHMDB
2,5-Dimethyl-3-thienyl methyl ketone, 8ciHMDB
2,5-Dimethylthiophen-3-yl methyl ketoneHMDB
3-Acetyl-2,5-dimethyl thiopheneHMDB
DimethylthienylcetoneHMDB
FEMA 3527HMDB
Ketone, 2,5-dimethyl-3-thienyl methylHMDB
Chemical FormulaC8H10OS
Average Molecular Mass154.229 g/mol
Monoisotopic Mass154.045 g/mol
CAS Registry Number2530-10-1
IUPAC Name1-(2,5-dimethylthiophen-3-yl)ethan-1-one
Traditional Name1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCC(=O)C1=C(C)SC(C)=C1
InChI IdentifierInChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyPUSJAEJRDNPYKM-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
  • 2,3,5-trisubstituted 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 Solubility0.32 g/LALOGPS
logP2.12ALOGPS
logP2.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.68 m³·mol⁻¹ChemAxon
Polarizability16.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4900000000-740b275a1ad36ec73330Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-861b03a44a337ee8d040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-e56232582bae2afbf3c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg2-9500000000-3cdcf1e22c937d61b282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-7c4124250acef2de32adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-3900000000-b25a5ecaf2b7b20275c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ce9-9200000000-5d71626311f8c21a19c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4u-3900000000-8d81288ece3600ad3c49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9800000000-94c1b2b014ca39ba0798Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-58ac81709b994d83841fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-0900000000-57dd2d7093c4429d99cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-d7c841157aa7a0bf4b97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08fr-5900000000-bc11b47dbe690021a7f5Spectrum
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 IDHMDB0040589
FooDB IDFDB020372
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID453745
ChEBI IDNot Available
PubChem Compound ID520191
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.