2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene (CHEM028824)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:43:56 UTC
Update Date2016-11-09 01:18:46 UTC
Accession NumberCHEM028824
Identification
Common Name2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene
ClassSmall Molecule
Description2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene is found in herbs and spices. 2-(2-Thienylmethylene)-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
SynonymsNot Available
Chemical FormulaC12H12O2S
Average Molecular Mass220.287 g/mol
Monoisotopic Mass220.056 g/mol
CAS Registry Number124442-15-5
IUPAC Name(2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene
Traditional Name(2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene
SMILESC1COC2(C1)O\C(=C\C1=CC=CS1)C=C2
InChI IdentifierInChI=1S/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+
InChI KeyLLZQYUSTIRVCPF-MDZDMXLPSA-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
  • Heteroaromatic compound
  • Thiophene
  • Tetrahydrofuran
  • Dihydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.063 g/LALOGPS
logP2.78ALOGPS
logP2.91ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.32 m³·mol⁻¹ChemAxon
Polarizability23.76 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, Positivesplash10-005d-9300000000-6b53ce12771a5e6e358cSpectrum
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, Positivesplash10-00di-0290000000-366b44ad73e6675f08d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-4890000000-d83f541803131acc987cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9400000000-04b27e5b36413fa6c04eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-1561dd83e0cbeba7b937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2490000000-dad9d3c02c7579e49b54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-d6776c9c57f2d71b940aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-ecd3e695ae6d27f1daabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wb9-0960000000-50a6863d66f2072469d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-0900000000-c8d2c1bc4833619bc980Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0490000000-cf2936ac01c1d427757bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1590000000-e0ab08cd1427b1d30991Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-017i-5930000000-ddbf98e81b108258eed8Spectrum
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 IDHMDB0034857
FooDB IDFDB013427
Phenol Explorer IDNot Available
KNApSAcK IDC00057833
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013789
ChEBI ID169717
PubChem Compound ID12045806
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.