Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:30 UTC |
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Update date | 2018-05-29 01:02:52 UTC |
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Primary ID | FDB013069 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 8,8-Diethoxy-2,6-dimethyl-2-octanol |
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Description | 8,8-Diethoxy-2,6-dimethyl-2-octanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 8,8-Diethoxy-2,6-dimethyl-2-octanol is a delicate, floral, and green tasting compound. Based on a literature review very few articles have been published on 8,8-Diethoxy-2,6-dimethyl-2-octanol. |
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CAS Number | 7779-94-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1-Diethoxy-3,7-dimethyl-7-octanol | HMDB | 7-Hydroxy-3,7-dimethyloctanal diethyl acetal | HMDB | 8,8-Diethoxy-2,6-dimethyl-2-octanol, 9ci | HMDB | 8,8-Diethoxy-2,6-dimethyloctan-2-ol | HMDB | FEMA 2584 | HMDB | Hydroxycitronellal diethyl acetal | HMDB | Octanal, 7-hydroxy-3,7-dimethyl-, diethyl acetal | HMDB | 2-Octanol, 8,8-diethoxy-2,6-dimethyl- | biospider | 8,8-Diethoxy-2,6-dimethyl-2-octanol, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C14H30O3 |
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IUPAC name | 8,8-diethoxy-2,6-dimethyloctan-2-ol |
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InChI Identifier | InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3 |
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InChI Key | XOJDKWNFMFCXNE-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(CC(C)CCCC(C)(C)O)OCC |
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Average Molecular Weight | 246.3862 |
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Monoisotopic Molecular Weight | 246.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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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 | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Acetal
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 68.25%; H 12.27%; O 19.48% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 260° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d 0.92 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum | splash10-0udi-9400000000-59930f62eb5583d85584 | Spectrum | GC-MS | 8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, GC-MS Spectrum | splash10-0udi-9400000000-59930f62eb5583d85584 | Spectrum | Predicted GC-MS | 8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6u-9840000000-f9e449598e43ad280a4f | Spectrum | Predicted GC-MS | 8,8-Diethoxy-2,6-dimethyl-2-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fai-7952000000-0be3bdc218dffbc9b102 | Spectrum | Predicted GC-MS | 8,8-Diethoxy-2,6-dimethyl-2-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1490000000-6cd32fb4e4ce9875a5c6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-8930000000-d3fdb4980e23fad5db1b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02di-9800000000-421f842b68c0d631d322 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1290000000-bbc575c3922f8ae5b1d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-4960000000-6ad5ed8a07053d8eb73f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dj-7900000000-88d2fd6d1d16520b0c9b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0190000000-d95fabfbf032db7300e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-9560000000-fb363f356df1198e1079 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-3900000000-83849b535ddd7321e4b5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zfs-1960000000-e41a24836cbb3ee7e79d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kor-9720000000-e386b5f556a013b8fd0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9200000000-8df722ae7ed7390088c9 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4576432 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5463911 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34557 |
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CRC / DFC (Dictionary of Food Compounds) ID | DHQ88-J:HOD36-U |
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EAFUS ID | 1733 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1027481 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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delicate |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| lily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| muguet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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