Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:28:35 UTC |
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Update Date | 2016-11-09 01:13:38 UTC |
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Accession Number | CHEM007649 |
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Identification |
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Common Name | (+/-)-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4,5]DECA-2,6-DIEN-8-ONE |
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Class | Small Molecule |
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Description | The more odiferous enantiomer of the compound 8,9-Dehydrotheaspirone, a flavour and perfumery ingredient [CCD]. |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C13H18O2 |
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Average Molecular Mass | 206.281 g/mol |
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Monoisotopic Mass | 206.131 g/mol |
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CAS Registry Number | 80722-28-7 |
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IUPAC Name | 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one |
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Traditional Name | 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one |
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SMILES | CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C |
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InChI Identifier | InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 |
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InChI Key | PYBOFDINXIGETR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uxu-9500000000-99cf27b1d8dcba2df180 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2590000000-900eac994c5a4228d6ca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0540-9710000000-05e89b0751c82e1921f5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-a3c7cc19c48ac683419c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1190000000-bb8c0b704a2f3d0564d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1290000000-2c584b98ca9d45924232 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fer-8900000000-8c83c3cbb66ba43ccf84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3960000000-ce7e3ce1e84f4cbf3041 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0081-4900000000-6f20bf82827329edf683 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9400000000-1c661fabd402e2261cde | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-5535f56d1e770e37902d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0940000000-cbe74bb15cdb5dc1291c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00r7-9510000000-b86befbc6493e434f6c5 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0035181 |
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FooDB ID | FDB013823 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 21163388 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 44147198 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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