Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2015-07-21 06:53:24 UTC
Primary IDFDB021474
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-3-methylthiophene
Description1-(3-Methylthiophen-2-yl)ethan-1-one, also known as 1-(3-methylthiophen-2-yl)ethan-1-one or 1-(3-methylthiophen-2-yl)ethan-1-one, 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. 1-(3-Methylthiophen-2-yl)ethan-1-one is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-(3-Methylthiophen-2-yl)ethan-1-one is an almond, cananga, and floral.
CAS Number13679-72-6
Structure
Thumb
Synonyms
SynonymSource
1-(3-Methyl-2-thienyl)-ethanoneHMDB
1-(3-Methyl-2-thienyl)ethan-1-oneHMDB
1-(3-Methyl-2-thienyl)ethanoneHMDB
1-(3-Methyl-2-thienyl)ethanone, 9ciHMDB
3-Methyl-2-acetylthiopheneHMDB
Methyl 3-methyl-2-thienyl ketone, 8ciHMDB
Thiophene, 2-acetyl-3-methylHMDB
1-(3-Methyl-2-thienyl)ethanone, 9CIdb_source
3-methyl-2-acetylthiophenebiospider
Ethanone, 1-(3-methyl-2-thienyl)-biospider
Methyl 3-methyl-2-thienyl ketone, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP1.63ALOGPS
logP1.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.18ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.39 m³·mol⁻¹ChemAxon
Polarizability14.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8OS
IUPAC name1-(3-methylthiophen-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI KeyYBJDKNXEWQSGEL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)C=CS1
Average Molecular Weight140.203
Monoisotopic Molecular Weight140.029585568
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
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.97%; H 5.75%; O 11.41%; S 22.87%DFC
Melting PointNot Available
Boiling PointBp14 98-99°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 1.5620DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f97-9500000000-40c17230c002409b1367JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-2900000000-934bad5e038d89d63d9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-64fbf273b89eee9caf65JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9100000000-6134296d6b964004235dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-221f71a4fffcf992f458JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-7900000000-7d25e934e4c5dd2323efJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-34057fcd60a9c39c7f6dJSpectraViewer
ChemSpider ID75477
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID83653
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41502
CRC / DFC (Dictionary of Food Compounds) IDNZB67-H:NZB67-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1056521
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
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wintergreen
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cananga
  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