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
DescriptionFlavour enhancer for coffee
CAS Number5333-83-5
Structure
Thumb
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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 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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dr-9700000000-d1bc4965f6fde2d69dadView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dr-9700000000-d1bc4965f6fde2d69dadView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-b3442f78629233e41b4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-a749b45a13a469785c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9800000000-565980ed80692e14f32cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9300000000-2e1bc2793b67e73ea3aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-2583f364dfcf3d3a3e74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-4900000000-c069562202953d594839View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-4b698be9e58f650f1c50View in MoNA
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
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 Reference