(2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene (CHEM027000)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:26:02 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM027000
Identification
Common Name(2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene
ClassSmall Molecule
Description(2Z,4'E)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene is found in herbs and spices. (2Z,4'E)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene is isolated from Chrysanthemum coronarium (chop-suey greens
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2E)-2-[(4Z)-5-(Methylsulphanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-eneHMDB
Chemical FormulaC13H14O2S
Average Molecular Mass234.314 g/mol
Monoisotopic Mass234.071 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E)-2-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
Traditional Name(2E)-2-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
SMILESCS\C=C/C#C\C=C1\OC2(CCCO2)C=C1
InChI IdentifierInChI=1S/C13H14O2S/c1-16-11-4-2-3-6-12-7-9-13(15-12)8-5-10-14-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+
InChI KeySOSDBVUESBQTDG-QFQHGIJPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Tetrahydrofuran
  • Dihydrofuran
  • Thioenolether
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur 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 Solubility0.016 g/LALOGPS
logP2.97ALOGPS
logP2.63ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.4 m³·mol⁻¹ChemAxon
Polarizability25.84 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-9430000000-2d03ac968a6592fff1ffSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3490000000-bf25a9079d18a617ffe8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9840000000-adc72d71509178425135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6y-9300000000-da02f9744cbf28363be3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-9370000000-175ed9f48141ab07847dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9110000000-a5d84a5958c656bc2f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-632d907527968de1d77bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-6084191e328977256cd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-9270000000-a5e3518d31e3f705b6e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0292-9710000000-9db25e523f41c63117caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0390000000-85ee23587e026e949721Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1920000000-e72c77acbf3fa48c4133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-5900000000-d86d52de576d083d2e6dSpectrum
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 IDHMDB0032660
FooDB IDFDB010623
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10275812
ChEBI ID174196
PubChem Compound ID14540699
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.