4-((FURANMETHYL)THIO)-2-PENTANONE (CHEM005771)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:22 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005771
Identification
Common Name4-((FURANMETHYL)THIO)-2-PENTANONE
ClassSmall Molecule
Description4-[(2-Furanylmethyl)thio]-2-pentanone is found in coffee and coffee products. 4-[(2-Furanylmethyl)thio]-2-pentanone is a odorous substance used in coffee compositions. 4-[(2-Furanylmethyl)thio]-2-pentanone is a food flavouring agent
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(furfurylthio)Pentan-2-oneHMDB
4-furfurylthio-2-PentanoneHMDB
FEMA 3840HMDB
4-{[(furan-2-yl)methyl]sulphanyl}pentan-2-oneGenerator
Chemical FormulaC10H14O2S
Average Molecular Mass198.282 g/mol
Monoisotopic Mass198.071 g/mol
CAS Registry Number180031-78-1
IUPAC Name4-[(furan-2-ylmethyl)sulfanyl]pentan-2-one
Traditional Name4-[(furan-2-ylmethyl)sulfanyl]pentan-2-one
SMILESCC(CC(C)=O)SCC1=CC=CO1
InChI IdentifierInChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3
InChI KeyIUNKNKANRUMCNL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.081 g/LALOGPS
logP2.16ALOGPS
logP2ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.95 m³·mol⁻¹ChemAxon
Polarizability21.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9300000000-a6fd329c8e125d5ef958Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00l2-2900000000-0078342403e118aeba19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-9012831454ec1bfc9c6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-9300000000-2837ffce6feaba3cbebaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-1a14be2cbbd596ab8e3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ea-5900000000-090616584057643fc5a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-9200000000-b9415326adc37dd9e676Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-1900000000-fc4aa855b4001aaf27b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-99ea38bd68d30a23b273Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-7bb36f2d54aaec4840c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ko-9100000000-bbc3d65365ff4d67b4e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01qc-9300000000-39302159028ef0e22a13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-24c12e00d36413e2544aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036134
FooDB IDFDB014983
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2291568
ChEBI IDNot Available
PubChem Compound ID3025939
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.