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Showing Compound 2-Propanoylthiophene (FDB011165)

Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2015-07-20 22:38:32 UTC
Primary IDFDB011165
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propanoylthiophene
Description2-Propanoylthiophene 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. 2-Propanoylthiophene is a caramel and creamy tasting compound. Based on a literature review very few articles have been published on 2-Propanoylthiophene.
CAS Number13679-75-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1 -(Thienyl)-1 -propanoneHMDB
1-(2-THIENYL)-1-propanoneHMDB
1-(2-Thienyl)-1-propanone, 9ciHMDB
1-(2-Thienyl)propan-1-oneHMDB
1-(2-Thienyl)propanoneHMDB
1-(Thiophen-2-yl)propan-1-oneHMDB
1-Thien-2-ylpropan-1-oneHMDB
1-Thiophene-2-yl-propan-1-oneHMDB
2-(1-Propionyl)thiopheneHMDB
2-PropionylthiopheneHMDB
Ethyl 2-thienyl ketoneHMDB
ETHYL-2-thienyl ketoneHMDB
Ethyl-2-thienylketoneHMDB
PropiothienoneHMDB
Thiophene, 2-propionylHMDB
1-(2-THIENYL)-1-PROPANONEbiospider
1-(2-Thienyl)-1-propanone, 9CIdb_source
1-(thiophen-2-yl)propan-1-onebiospider
1-Propanone, 1-(2-thienyl)-biospider
1-thien-2-ylpropan-1-onebiospider
1-thiophene-2-yl-propan-1-onebiospider
2-(1-propionyl)thiophenebiospider
ETHYL-2-THIENYL KETONEbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP1.94ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.54ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.98 m³·mol⁻¹ChemAxon
Polarizability14.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8OS
IUPAC name1-(thiophen-2-yl)propan-1-one
InChI IdentifierInChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChI KeyMFPZQZZWAMAHOY-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C1=CC=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

Biological role:

Physico-Chemical Properties
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 PointBp11 100-101°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 1.5539DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Propanoylthiophene, non-derivatized, GC-MS Spectrumsplash10-03di-6900000000-687b74b54553e39ce68bSpectrum
GC-MS2-Propanoylthiophene, non-derivatized, GC-MS Spectrumsplash10-03di-6900000000-687b74b54553e39ce68bSpectrum
Predicted GC-MS2-Propanoylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-3900000000-f29c630c029d8c131288Spectrum
Predicted GC-MS2-Propanoylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b9632053f38106d4efbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-7900000000-0e4d25fc663a434c0b072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umi-9200000000-f3ff9d4306420571e86c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-cdf74ecb7667544689c72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-8900000000-d49267c34d8eb2dd76c32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-861cde923ef211bfeb872016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9700000000-e76494dcf91c1626c9c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-5be86d7ac832ffee13322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-d138644e1ca77c20d7b62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-8900000000-1f07486c9cde8aaa67e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9700000000-78312ae70dda8c4983632021-09-22View Spectrum
NMRNot Available
ChemSpider ID24390
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID26179
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33159
CRC / DFC (Dictionary of Food Compounds) IDGBZ65-K:GBZ65-K
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 IDrw1150811
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
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  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