Record Information
Version1.0
Creation date2010-04-08 22:14:59 UTC
Update date2015-07-21 06:45:06 UTC
Primary IDFDB020372
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Acetyl-2,5-dimethylthiophene
DescriptionFlavouring ingredient
CAS Number2530-10-1
Structure
Thumb
Synonyms
SynonymSource
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
1-(2,5-Dimethyl-3-thienyl)ethanone, 9CIdb_source
1-(2,5-dimethylthiophen-3-yl)ethanonebiospider
2,5-Dimethyl-3-thienyl methyl ketone, 8CIdb_source
Ethanone, 1-(2,5-dimethyl-3-thienyl)-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10OS
IUPAC name1-(2,5-dimethylthiophen-3-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyPUSJAEJRDNPYKM-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)SC(C)=C1
Average Molecular Weight154.229
Monoisotopic Molecular Weight154.045235632
Classification
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.30%; H 6.53%; O 10.37%; S 20.79%DFC
Melting PointNot Available
Boiling PointBp15 105-108°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5440DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4900000000-740b275a1ad36ec73330View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-861b03a44a337ee8d040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-e56232582bae2afbf3c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fg2-9500000000-3cdcf1e22c937d61b282View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-7c4124250acef2de32adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-3900000000-b25a5ecaf2b7b20275c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ce9-9200000000-5d71626311f8c21a19c5View in MoNA
ChemSpider ID453745
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520191
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40589
CRC / DFC (Dictionary of Food Compounds) IDMRG23-B:MRG23-B
EAFUS ID37
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036701
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference