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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:54 UTC
Update Date2021-10-13 07:02:15 UTC
HMDB IDHMDB0037154
Secondary Accession Numbers
  • HMDB37154
Metabolite Identification
Common Name2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
Description2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 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. 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone is a meaty tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone.
Structure
Data?1563862985
Synonyms
ValueSource
1,3-Diisopropylacetonyl 2-methyl-3-furyl sulfideHMDB
2,6-Dimethyl-3-((2-methyl-3-furanyl)thio)-4-heptanoneHMDB
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanoneHMDB
2,6-Dimethyl-3-((2-methyl-3-furyl)thio)heptan-4-oneHMDB
3-((2-Methyl-3-furyl)thio)-2,6-dimethyl-4-heptanoneHMDB
FEMA 3538HMDB
2,6-Dimethyl-3-[(2-methylfuran-3-yl)sulphanyl]heptan-4-oneGenerator
Chemical FormulaC14H22O2S
Average Molecular Weight254.388
Monoisotopic Molecular Weight254.134050638
IUPAC Name2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
Traditional Name2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
CAS Registry Number61295-51-0
SMILES
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C
InChI Identifier
InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3
InChI KeyPFFLSEMCPNTWOY-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point90.00 to 92.00 °C. @ 0.20 mm HgThe Good Scents Company Information System
Water Solubility6.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.240 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP10(4.16) g/LALOGPS
logP10(4.33) g/LChemAxon
logS10(-4.1) g/LALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.53 m³·mol⁻¹ChemAxon
Polarizability29.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.02731661259
DarkChem[M-H]-159.63731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-08g3-9610000000-49c369d7a021008a88392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 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 - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOFsplash10-0bt9-1790000000-a39919a0003865ad3a5f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOFsplash10-0btc-9450000000-cef2f97fb0d7e1ae90fa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOFsplash10-01p9-9500000000-bb1fadb4ebd57e3dd8fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOFsplash10-0w29-1590000000-25f8e482a9469969e3412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOFsplash10-08fr-5920000000-092566cb2f4708a6a52c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOFsplash10-001i-9300000000-4cdf03466d6980a498602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Negative-QTOFsplash10-03di-6900000000-ff7a5c59270217874f582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Negative-QTOFsplash10-03di-6900000000-a2b3bb35a7701dffa8e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Negative-QTOFsplash10-01p9-9400000000-e3c82e2a55c213de762e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 10V, Positive-QTOFsplash10-014i-2910000000-883e39aad08f70b344802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 20V, Positive-QTOFsplash10-014i-8900000000-621b19bce756ca80e12a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone 40V, Positive-QTOFsplash10-03di-9800000000-9e256309b7d3e40591372021-09-22Wishart 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 IDFDB016149
KNApSAcK IDNot Available
Chemspider ID56003
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62183
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036781
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.. .