| Common Name |
(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene
| 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 vligare (tansy).(E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene belongs to the family of Oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29553 ((E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene)
| Synonyms |
Not Available
| Chemical Formlia |
C14H14O2
| Average Molecliar Weight |
214.2598
| Monoisotopic Molecliar Weight |
214.099379692
| 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
| CAS Registry Number |
3306-40-9
| SMILES |
CC#CC#CC=C1OC2(CCCCO2)C=C1
| InChI Identifier |
InChI=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 Key |
RNEORCMLRJNFGE-MDWZMJQESA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Ketals
| Alternative Parents |
Oxanes
Dihydrofurans
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Ketal
Oxane
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point83 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.017 mg/mLALOGPS
logP3.66ALOGPS
logP3.17ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.07 m3·mol-1ChemAxon
Polarizability24.83 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000703
| KNApSAcK ID |
Not Available
| Chemspider ID |
4572560
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29553
| Metagene Link |
HMDB29553
| METLIN ID |
Not Available
| PubChem Compound |
5458645
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: M2I-1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 9283721
