Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2015-07-20 23:25:54 UTC
Primary IDFDB016136
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-[(2-Methyl-3-furanyl)thio]-5-nonanone
DescriptionFlavouring ingredient
CAS Number61295-50-9
Structure
Thumb
Synonyms
SynonymSource
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
5-Nonanone, 4-((2-methyl-3-furanyl)thio)-biospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H22O2S
IUPAC name4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one
InChI IdentifierInChI=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
Isomeric SMILESCCCCC(=O)C(CCC)SC1=C(C)OC=C1
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
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 PointBp0.25 102-103°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.01DFC
Refractive Indexn20D 1.4926DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tr-9620000000-520afc1495ed2c990741View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0690000000-299ff51c371b87a2c6f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9560000000-32eabf8b559cf6fd4f83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-9600000000-252e23a29adb3ba8964bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1590000000-8c8571640239388ef06eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-5930000000-8e2d9cfa86c1f05634c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9400000000-5c8ad30b210271dfa4dfView in MoNA
ChemSpider ID56002
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62182
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37141
CRC / DFC (Dictionary of Food Compounds) IDKOO11-T:KOO11-T
EAFUS ID2694
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036861
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