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Showing Compound 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone (FDB016149)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2015-07-20 23:26:06 UTC
Primary IDFDB016149
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number61295-51-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
4-Heptanone, 2,6-dimethyl-3-((2-methyl-3-furanyl)thio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.16ALOGPS
logP4.33ChemAxon
logS-4.1ALOGPS
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
Chemical FormulaC14H22O2S
IUPAC name2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
InChI IdentifierInChI=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
Isomeric SMILESCC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C
Average Molecular Weight254.388
Monoisotopic Molecular Weight254.134050638
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 66.10%; H 8.72%; O 12.58%; S 12.60%DFC
Melting PointNot Available
Boiling PointBp0.2 90-92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.02DFC
Refractive Indexn20D 1.4925DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08g3-9610000000-49c369d7a021008a8839Spectrum
Predicted GC-MS2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,6-Dimethyl-3-[(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, Positivesplash10-0bt9-1790000000-a39919a0003865ad3a5f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-9450000000-cef2f97fb0d7e1ae90fa2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-9500000000-bb1fadb4ebd57e3dd8fb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w29-1590000000-25f8e482a9469969e3412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-5920000000-092566cb2f4708a6a52c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9300000000-4cdf03466d6980a498602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-6900000000-ff7a5c59270217874f582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-a2b3bb35a7701dffa8e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-9400000000-e3c82e2a55c213de762e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2910000000-883e39aad08f70b344802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-8900000000-621b19bce756ca80e12a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9800000000-9e256309b7d3e40591372021-09-22View Spectrum
NMRNot Available
ChemSpider ID56003
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62183
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37154
CRC / DFC (Dictionary of Food Compounds) IDKOO27-C:KOO27-C
EAFUS ID990
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036781
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
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