(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene (CHEM023281)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:56:51 UTC
Update Date2016-11-09 01:17:40 UTC
Accession NumberCHEM023281
Identification
Common Name(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene
ClassSmall Molecule
Description(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene is found in herbs and spices. (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene is a constituent of roots of Tanacetum vulgare (tansy)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H14O2
Average Molecular Mass214.260 g/mol
Monoisotopic Mass214.099 g/mol
CAS Registry Number3306-40-9
IUPAC Name(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene
Traditional Name(2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene
SMILESCC#CC#C\C=C1\OC2(CCCCO2)C=C1
InChI IdentifierInChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8+
InChI KeyRNEORCMLRJNFGE-MDWZMJQESA-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
  • Oxane
  • Dihydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • 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 Solubility0.017 g/LALOGPS
logP3.66ALOGPS
logP3.17ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.07 m³·mol⁻¹ChemAxon
Polarizability24.83 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, Positivesplash10-0btc-6900000000-cce75ccb688460ae8c60Spectrum
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, Positivesplash10-014i-3590000000-0aaf70ae851a432d315cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gdj-9720000000-25bd863e71f4884e888eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9200000000-ac5d3a4fe70959480517Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4190000000-399c60a13ee4ad3558baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2940000000-9037f412c248463864e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9700000000-94c848e8f110aa516353Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-2960000000-0b4d6b283ce120c9526eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0170-6920000000-b64a407c791f7089919eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9400000000-56fbdb2b0f5e3d4d150bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-9ee5025fa51afdedab7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08g0-5930000000-dd62d37567772e09c381Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-9300000000-b7c36f97bba374945e25Spectrum
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 IDHMDB0029553
FooDB IDFDB000703
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4572560
ChEBI IDNot Available
PubChem Compound ID5458645
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.