2,5-DIMETHYL-3-THIOISOVALERYLFURAN (CHEM005464)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:31 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005464
Identification
Common Name2,5-DIMETHYL-3-THIOISOVALERYLFURAN
ClassSmall Molecule
DescriptionS-2,5-Dimethyl-3-furanyl 3-methylbutanethioate is a flavouring agent.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S-2,5-Dimethyl-3-furanyl 3-methylbutanethioic acidGenerator
2,5-Dimethyl-3-(thioisovaleryl)furanHMDB
2,5-Dimethyl-3-thioisovaleryl furanHMDB
2,5-Dimethyl-3-thioisovalerylfuranHMDB
3-(isovalerylthio)-2,5-DimethylfuranHMDB
FEMA 3482HMDB
Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl esterHMDB
S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioateHMDB
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioateHMDB
S-(2,5-Dimethyl-3-furyl) thioisovalerateHMDB
1-[(2,5-Dimethylfuran-3-yl)sulphanyl]-3-methylbutan-1-oneGenerator
Chemical FormulaC11H16O2S
Average Molecular Mass212.309 g/mol
Monoisotopic Mass212.087 g/mol
CAS Registry Number55764-28-8
IUPAC Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
Traditional Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)SC1=C(C)OC(C)=C1
InChI IdentifierInChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3
InChI KeyXFNLWIPNTYNNJX-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
  • Fatty acyl thioester
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.09ALOGPS
logP3.03ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.22 m³·mol⁻¹ChemAxon
Polarizability23.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9600000000-b3f84a5405fc9b270e05Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-2940000000-4869c3cf256e32248c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9720000000-70ecc300abd53f2e4792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9200000000-1f378596a55910a0ed51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-4940000000-f37e1464aa83ceb37145Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057i-9600000000-32b4ff437fc962a3ddc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015c-9100000000-d0e096f1f835b6bbb4f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-7910000000-c706a975f5dd90b54511Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-8900000000-656eeefca05c8f132ec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mp-9200000000-71ea3bae5ae440c0b8aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0910000000-d1c536f27ef5492dbc8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-8900000000-6ce6cea27bf4fb789776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9100000000-305eec6480d28af69861Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037153
FooDB IDFDB016148
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID37932
ChEBI IDNot Available
PubChem Compound ID41570
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.