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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:12 UTC
Update Date2022-03-07 02:55:12 UTC
HMDB IDHMDB0037141
Secondary Accession Numbers
  • HMDB37141
Metabolite Identification
Common Name4-[(2-Methyl-3-furanyl)thio]-5-nonanone
Description4-[(2-Methyl-3-furanyl)thio]-5-nonanone belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 4-[(2-Methyl-3-furanyl)thio]-5-nonanone is a meaty and roasted tasting compound. Based on a literature review very few articles have been published on 4-[(2-Methyl-3-furanyl)thio]-5-nonanone.
Structure
Data?1563862983
Synonyms
ValueSource
1,3-Dipropylacetonyl 2-methyl-3-furyl sulfideHMDB
4-((2-Methyl-3-furanyl)thio)-5-nonanoneHMDB
4-((2-Methyl-3-furyl)thio)-5-nonanoneHMDB
4-((2-Methyl-3-furyl)thio)nonan-5-oneHMDB
FEMA 3571HMDB
4-[(2-Methylfuran-3-yl)sulphanyl]nonan-5-oneGenerator
Chemical FormulaC14H22O2S
Average Molecular Weight254.388
Monoisotopic Molecular Weight254.134050638
IUPAC Name4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one
Traditional Name4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one
CAS Registry Number61295-50-9
SMILES
CCCCC(=O)C(CCC)SC1=C(C)OC=C1
InChI Identifier
InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3
InChI KeyPEYZZTQOVLTVHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point102.00 to 103.00 °C. @ 0.25 mm HgThe Good Scents Company Information System
Water Solubility4.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.551 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.67ALOGPS
logP4.56ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.29ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity73.71 m³·mol⁻¹ChemAxon
Polarizability29.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.68331661259
DarkChem[M-H]-160.4931661259
DeepCCS[M+H]+167.45730932474
DeepCCS[M-H]-165.09930932474
DeepCCS[M-2H]-198.58530932474
DeepCCS[M+Na]+174.19530932474
AllCCS[M+H]+161.932859911
AllCCS[M+H-H2O]+158.432859911
AllCCS[M+NH4]+165.132859911
AllCCS[M+Na]+166.032859911
AllCCS[M-H]-166.132859911
AllCCS[M+Na-2H]-166.932859911
AllCCS[M+HCOO]-168.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-[(2-Methyl-3-furanyl)thio]-5-nonanoneCCCCC(=O)C(CCC)SC1=C(C)OC=C12251.6Standard polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanoneCCCCC(=O)C(CCC)SC1=C(C)OC=C11679.2Standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanoneCCCCC(=O)C(CCC)SC1=C(C)OC=C11746.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TMS,isomer #1CCCCC(O[Si](C)(C)C)=C(CCC)SC1=C(C)OC=C12006.3Semi standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TMS,isomer #1CCCCC(O[Si](C)(C)C)=C(CCC)SC1=C(C)OC=C11770.2Standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TMS,isomer #2CCCC=C(O[Si](C)(C)C)C(CCC)SC1=C(C)OC=C11947.5Semi standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TMS,isomer #2CCCC=C(O[Si](C)(C)C)C(CCC)SC1=C(C)OC=C11772.6Standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TBDMS,isomer #1CCCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)SC1=C(C)OC=C12236.9Semi standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TBDMS,isomer #1CCCCC(O[Si](C)(C)C(C)(C)C)=C(CCC)SC1=C(C)OC=C11966.4Standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TBDMS,isomer #2CCCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)SC1=C(C)OC=C12187.9Semi standard non polar33892256
4-[(2-Methyl-3-furanyl)thio]-5-nonanone,1TBDMS,isomer #2CCCC=C(O[Si](C)(C)C(C)(C)C)C(CCC)SC1=C(C)OC=C11962.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tr-9620000000-520afc1495ed2c9907412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 10V, Positive-QTOFsplash10-0a4i-0690000000-299ff51c371b87a2c6f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 20V, Positive-QTOFsplash10-0a4u-9560000000-32eabf8b559cf6fd4f832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 40V, Positive-QTOFsplash10-029i-9600000000-252e23a29adb3ba8964b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 10V, Negative-QTOFsplash10-0udi-1590000000-8c8571640239388ef06e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 20V, Negative-QTOFsplash10-08fr-5930000000-8e2d9cfa86c1f05634c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 40V, Negative-QTOFsplash10-001i-9400000000-5c8ad30b210271dfa4df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 10V, Negative-QTOFsplash10-03di-3900000000-bfd91363438e574b789d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 20V, Negative-QTOFsplash10-03di-4900000000-7891a8aa6503dc891b2a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 40V, Negative-QTOFsplash10-03dr-9700000000-438efec7fe68ab2b97af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 10V, Positive-QTOFsplash10-014i-2930000000-c811a3cf9689490eb15a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 20V, Positive-QTOFsplash10-00kb-8900000000-72be895f72812e94dbd52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-[(2-Methyl-3-furanyl)thio]-5-nonanone 40V, Positive-QTOFsplash10-03di-9700000000-b214f475484765eb7db02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016136
KNApSAcK IDNot Available
Chemspider ID56002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62182
PDB IDNot Available
ChEBI ID168976
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .