Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:44 UTC |
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Update date | 2018-05-28 23:25:08 UTC |
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Primary ID | FDB009655 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one |
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Description | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one is a fruity, melon, and tobacco tasting compound. Based on a literature review very few articles have been published on (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one. |
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CAS Number | 2278-53-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(e)-5-Isopropyl-8-methylnona-6,8-dien-2-one | HMDB | (R-(e))-5-Isopropyl-8-methylnona-6,8-dien-2-one | HMDB | 8-Methyl-5-(1-methylethyl)-(e)-6,8-nonadien-2-one | HMDB | 8-Methyl-5-isopropyl-6,8-nonadiene-2-one | HMDB | Solanone | HMDB | (E)-5-Isopropyl-8-methylnona-6,8-dien-2-one | biospider | (R-(E))-5-Isopropyl-8-methylnona-6,8-dien-2-one | biospider | 6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)- | biospider |
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Predicted Properties | |
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Chemical Formula | C13H22O |
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IUPAC name | (6E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one |
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InChI Identifier | InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+ |
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InChI Key | PQDRXUSSKFWCFA-SOFGYWHQSA-N |
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Isomeric SMILES | CC(C)C(CCC(C)=O)\C=C\C(C)=C |
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Average Molecular Weight | 194.3132 |
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Monoisotopic Molecular Weight | 194.167065326 |
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Classification |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- 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 - Experimental |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | Not Available | |
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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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Predicted GC-MS | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-a1108ec371ac85a49997 | Spectrum | Predicted GC-MS | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one, 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 | splash10-002b-0900000000-b921b27767a88663057b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4900000000-0224f4b2d4320bf2622b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9200000000-b2920045038dae0e2d45 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-b096e71be111b97f400b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-2900000000-fa98cf80c3f6b6bc725e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9400000000-e2a02e5295bf096add78 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-f4ac9f2710ef63610b81 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-7900000000-6ed8f0dfee469bbf776e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9200000000-d18d0d55eefa9c2d4610 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0apj-9600000000-1dcc26cc85fa64668739 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ls-9300000000-dfa41e486d3d33760a8a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9000000000-6829a48ba5f37698b2ba | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4477935 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5319691 |
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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 | HMDB32355 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 1927 |
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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 | rw1513991 |
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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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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tobacco |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| melon |
- 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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