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Showing Compound 3-[(2-Methyl-3-furanyl)thio]-4-heptanone (FDB016153)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:10 UTC
Primary IDFDB016153
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-[(2-Methyl-3-furanyl)thio]-4-heptanone
Description3-[(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. 3-[(2-Methyl-3-furanyl)thio]-4-heptanone is a meaty and roasted tasting compound. Based on a literature review very few articles have been published on 3-[(2-Methyl-3-furanyl)thio]-4-heptanone.
CAS Number61295-41-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,3-Diethylacetonyl 3-methyl-3-furyl sulfideHMDB
3-((2-Methyl-3-furanyl)thio)-4-heptanoneHMDB
3-((2-Methyl-3-furyl)thio)-4-heptanoneHMDB
3-((2-Methyl-3-furyl)thio)heptan-4-oneHMDB
FEMA 3570HMDB
3-[(2-Methylfuran-3-yl)sulphanyl]heptan-4-oneGenerator
4-Heptanone, 3-((2-methyl-3-furanyl)thio)-biospider
4-Heptanone, 3-((2-methyl-3-furyl)thio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.86ALOGPS
logP3.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.44ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.51 m³·mol⁻¹ChemAxon
Polarizability25.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O2S
IUPAC name3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
InChI IdentifierInChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3
InChI KeyGFRRQSASJZMMJC-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)C(CC)SC1=C(C)OC=C1
Average Molecular Weight226.335
Monoisotopic Molecular Weight226.10275051
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.68%; H 8.02%; O 14.14%; S 14.17%DFC
Melting PointNot Available
Boiling PointBp0.3 85-86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.04DFC
Refractive Indexn20D 1.4986DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-[(2-Methyl-3-furanyl)thio]-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03kc-9700000000-2bf228614d8d4f5699cfSpectrum
Predicted GC-MS3-[(2-Methyl-3-furanyl)thio]-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1790000000-b0578902e27a3bf8666b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0200-9860000000-d16736aa22d08a3e2c612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-9600000000-f5e018a4106062a951602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-1890000000-fa6777ca5f4226a8ecd02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-4920000000-7c5ce5a098a0368e353e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-ab6466f2c8d5c0285f362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-de3441391642004295a62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-5900000000-5fb5d7031f9f677724832021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9200000000-3d1b75bb054ba78b93982021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2940000000-9a96da3b8c0ec7ac948c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-9500000000-cdd0d4d76a58a01220d62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9700000000-34b96083eabceda2084e2021-09-25View Spectrum
NMRNot Available
ChemSpider ID39738
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID43598
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37158
CRC / DFC (Dictionary of Food Compounds) IDKOO39-H:KOO39-H
EAFUS ID2341
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036851
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
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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