Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:49:21 UTC |
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Update Date | 2023-02-21 17:21:58 UTC |
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HMDB ID | HMDB0032355 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | CC(C)C(CCC(C)=O)\C=C\C(C)=C 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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Synonyms | Value | 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 |
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Chemical Formula | C13H22O |
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Average Molecular Weight | 194.3132 |
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Monoisotopic Molecular Weight | 194.167065326 |
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IUPAC Name | (6E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one |
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Traditional Name | (6E)-5-isopropyl-8-methylnona-6,8-dien-2-one |
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CAS Registry Number | 2278-53-7 |
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SMILES | CC(C)C(CCC(C)=O)\C=C\C(C)=C |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TMS,isomer #1 | C=C(C)/C=C/C(CC=C(C)O[Si](C)(C)C)C(C)C | 1555.5 | Semi standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TMS,isomer #1 | C=C(C)/C=C/C(CC=C(C)O[Si](C)(C)C)C(C)C | 1559.0 | Standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TMS,isomer #2 | C=C(C)/C=C/C(CCC(=C)O[Si](C)(C)C)C(C)C | 1528.5 | Semi standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TMS,isomer #2 | C=C(C)/C=C/C(CCC(=C)O[Si](C)(C)C)C(C)C | 1563.8 | Standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TBDMS,isomer #1 | C=C(C)/C=C/C(CC=C(C)O[Si](C)(C)C(C)(C)C)C(C)C | 1799.9 | Semi standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TBDMS,isomer #1 | C=C(C)/C=C/C(CC=C(C)O[Si](C)(C)C(C)(C)C)C(C)C | 1786.5 | Standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TBDMS,isomer #2 | C=C(C)/C=C/C(CCC(=C)O[Si](C)(C)C(C)(C)C)C(C)C | 1783.1 | Semi standard non polar | 33892256 | (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one,1TBDMS,isomer #2 | C=C(C)/C=C/C(CCC(=C)O[Si](C)(C)C(C)(C)C)C(C)C | 1782.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-a1108ec371ac85a49997 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 10V, Positive-QTOF | splash10-002b-0900000000-b921b27767a88663057b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 20V, Positive-QTOF | splash10-000i-4900000000-0224f4b2d4320bf2622b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 40V, Positive-QTOF | splash10-066r-9200000000-b2920045038dae0e2d45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 10V, Negative-QTOF | splash10-0006-0900000000-b096e71be111b97f400b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 20V, Negative-QTOF | splash10-0006-2900000000-fa98cf80c3f6b6bc725e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 40V, Negative-QTOF | splash10-0a4i-9400000000-e2a02e5295bf096add78 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 10V, Negative-QTOF | splash10-0006-0900000000-f4ac9f2710ef63610b81 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 20V, Negative-QTOF | splash10-0a4l-7900000000-6ed8f0dfee469bbf776e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 40V, Negative-QTOF | splash10-0a4i-9200000000-d18d0d55eefa9c2d4610 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 10V, Positive-QTOF | splash10-0apj-9600000000-1dcc26cc85fa64668739 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 20V, Positive-QTOF | splash10-00ls-9300000000-dfa41e486d3d33760a8a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one 40V, Positive-QTOF | splash10-05mo-9000000000-6829a48ba5f37698b2ba | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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