Hexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan] (CHEM031250)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:30:38 UTC
Update Date2016-11-09 01:19:13 UTC
Accession NumberCHEM031250
Identification
Common NameHexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan]
ClassSmall Molecule
DescriptionHexahydro-2',4-dimethylspiro[1,3-dithiolo[4,5-c]furan-2,3'(2'H)-furan] is a minor component (35%) of the meaty flavouring ingredient *FEMA 3270*.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H16O2S2
Average Molecular Mass232.363 g/mol
Monoisotopic Mass232.059 g/mol
CAS Registry Number38325-26-7
IUPAC Name2',4-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-c]furan-2,3'-oxolane]
Traditional Name2',4-dimethyl-tetrahydrospiro[[1,3]dithiolo[4,5-c]furan-2,3'-oxolane]
SMILESCC1OCC2SC3(CCOC3C)SC12
InChI IdentifierInChI=1S/C10H16O2S2/c1-6-9-8(5-12-6)13-10(14-9)3-4-11-7(10)2/h6-9H,3-5H2,1-2H3
InChI KeyKKEFRICKADNKCV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • 1,3-dithiolane
  • Tetrahydrofuran
  • Dithiolane
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.12 g/LALOGPS
logP1.55ALOGPS
logP2.03ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.23 m³·mol⁻¹ChemAxon
Polarizability24.7 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0g4r-3940000000-48a162377d763427fe65Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9120000000-a6a5519f967e1dc805f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m0-1790000000-d4f0fdf581c9718e77f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a49b67d2e81a10568759Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2590000000-ea6ebbab3fb9df954398Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-5900000000-4eaff36f1da3d7d8c00dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02a9-9500000000-443f475e59afa265ee1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-6b9b34f3eb47fc4dd934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0390000000-2176cb242afab38304e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m0-5920000000-78e0d0e30f2e8361b7d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-eaccd18a29210e5ad879Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1690000000-cfc18790f14e69a2594fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-9800000000-3c23ac02010e6c0eb900Spectrum
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 IDHMDB0037808
FooDB IDFDB016953
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21230124
ChEBI ID172472
PubChem Compound ID56842125
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.