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Showing Compound 1-(2-Thienyl)-1-butanone (FDB010920)

Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2015-07-20 22:36:30 UTC
Primary IDFDB010920
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(2-Thienyl)-1-butanone
Description1-(2-Thienyl)-1-butanone 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-(2-Thienyl)-1-butanone is a beef, grilled, and roast tasting compound. Based on a literature review very few articles have been published on 1-(2-Thienyl)-1-butanone.
CAS Number5333-83-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-(2-Thienyl)butan-1-oneHMDB
1-(Thiophen-2-yl)butan-1-oneHMDB
1-Thien-2-ylbutan-1-oneHMDB
1-Thiophen-2-yl-butan-1-oneHMDB
2-ButyrothienoneHMDB
2-ButyrylthiopheneHMDB
Ketone, propyl 2-thienylHMDB
Propyl 2-thienyl ketoneHMDB
1-(thiophen-2-yl)butan-1-onebiospider
1-Butanone, 1-(2-thienyl)-biospider
1-thien-2-ylbutan-1-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.42ALOGPS
logP2.59ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)16.2ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.58 m³·mol⁻¹ChemAxon
Polarizability16.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10OS
IUPAC name1-(thiophen-2-yl)butan-1-one
InChI IdentifierInChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChI KeyYXHIINNJOGKPLF-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)C1=CC=CS1
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
  • 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 62.30%; H 6.53%; O 10.37%; S 20.79%DFC
Melting PointNot Available
Boiling PointBp3 97°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-(2-Thienyl)-1-butanone, non-derivatized, GC-MS Spectrumsplash10-03dr-9700000000-d1bc4965f6fde2d69dadSpectrum
GC-MS1-(2-Thienyl)-1-butanone, non-derivatized, GC-MS Spectrumsplash10-03dr-9700000000-d1bc4965f6fde2d69dadSpectrum
Predicted GC-MS1-(2-Thienyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-3900000000-b3442f78629233e41b4dSpectrum
Predicted GC-MS1-(2-Thienyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-a749b45a13a469785c6c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9800000000-565980ed80692e14f32c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9300000000-2e1bc2793b67e73ea3aa2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-2583f364dfcf3d3a3e742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-4900000000-c069562202953d5948392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-4b698be9e58f650f1c502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-9500000000-58fc8362e257376702e82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-7d99ce9954aa98dbedf62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c18b7c1dd31119d39f482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-add1d6aad41ce092391c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-91918d9f93fd6020cbbc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-4900000000-73cf91d2e1e68c127e402021-09-24View Spectrum
NMRNot Available
ChemSpider ID71573
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID79248
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32935
CRC / DFC (Dictionary of Food Compounds) IDFVQ78-W:FVQ78-W
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 IDrw1583951
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
grilled
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roast
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beef
  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 ReferenceNot Available