2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene (CHEM027010)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:26:19 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM027010
Identification
Common Name2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
ClassSmall Molecule
Description(7Z,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-ene is found in herbs and spices. (7Z,11E)-2-(5-Methylsulfinyl-2-pentyn-4-enylidene)-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
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(5-Methylsulphinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-eneGenerator
(2E)-2-[(4Z)-5-Methanesulphinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-eneHMDB
(7Z,11E)-2-(5-Methylsulphinyl-2-pentyn-4-enylidene)-1,6-dioxaspiro[4.4]non-3-eneHMDB
Chemical FormulaC13H14O3S
Average Molecular Mass250.313 g/mol
Monoisotopic Mass250.066 g/mol
CAS Registry Number124460-81-7
IUPAC Name(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
Traditional Name(2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene
SMILESCS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1
InChI IdentifierInChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+
InChI KeyHGPOBYCDHSNTNP-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
  • Sulfoxide
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Organic oxide
  • 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 Solubility0.17 g/LALOGPS
logP2.02ALOGPS
logP0.61ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73 m³·mol⁻¹ChemAxon
Polarizability26.51 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, Positivesplash10-000f-9450000000-4d6bbf1ecf79447b4da9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3590000000-14cbbe48015e7afd0541Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-4930000000-a47c1e80e566bb3d9663Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9600000000-a6b2d35d16a216ca905cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-9240000000-ca83b01d732a28b9fd6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-e0b9d2533e1b718ac8a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-0cf9f5d193fc8193cf5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2090000000-66fc63844ccbaa6d768cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9380000000-92214656543836aeaa2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fu-7910000000-c136aa016eb70c2f00b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0490000000-2356178aa842ae153e07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07vu-1960000000-3e636497ef8f568ddaafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdr-3910000000-1e8147469545899e69f8Spectrum
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 IDHMDB0032670
FooDB IDFDB013426
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10275814
ChEBI ID174290
PubChem Compound ID14540702
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.