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 22:47:44 UTC |
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Update Date | 2022-03-07 02:55:23 UTC |
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HMDB ID | HMDB0037543 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone |
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Description | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone. |
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Structure | CCCCCCCC\C=C/CCCCC1CCC1=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9- |
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Synonyms | Not Available |
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Chemical Formula | C18H32O |
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Average Molecular Weight | 264.4461 |
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Monoisotopic Molecular Weight | 264.245315646 |
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IUPAC Name | 2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one |
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Traditional Name | 2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one |
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CAS Registry Number | 173074-85-6 |
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SMILES | CCCCCCCC\C=C/CCCCC1CCC1=O |
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InChI Identifier | InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9- |
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InChI Key | ITFDRFJPWYWSMZ-KTKRTIGZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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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 | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 25 - 26 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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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(±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCC1=C(O[Si](C)(C)C)CC1 | 2109.6 | Semi standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCC1=C(O[Si](C)(C)C)CC1 | 2183.2 | Standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCC1CC=C1O[Si](C)(C)C | 2084.0 | Semi standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCC1CC=C1O[Si](C)(C)C | 2104.1 | Standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1 | 2337.6 | Semi standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC1 | 2349.9 | Standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCC1CC=C1O[Si](C)(C)C(C)(C)C | 2326.7 | Semi standard non polar | 33892256 | (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCC1CC=C1O[Si](C)(C)C(C)(C)C | 2245.6 | 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 - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ukl-8960000000-d3539e45925ca29af206 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 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 - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 10V, Positive-QTOF | splash10-014i-0190000000-cf65851e4213aee0e947 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 20V, Positive-QTOF | splash10-0a4i-6590000000-d0d7c7d52bc80ea364fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 40V, Positive-QTOF | splash10-052f-9710000000-d7d913fe0b01301e86b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 10V, Negative-QTOF | splash10-03di-0090000000-d02e3d3c6a83d09ac05d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 20V, Negative-QTOF | splash10-03di-1090000000-38f84e0140a57871b665 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 40V, Negative-QTOF | splash10-0006-9020000000-df877de61384a765555a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 10V, Negative-QTOF | splash10-03di-0090000000-e894db11e63ada9cada7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 20V, Negative-QTOF | splash10-03di-1090000000-d94883920cb954e352dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 40V, Negative-QTOF | splash10-01b9-9420000000-88848c412908d5e2678c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 10V, Positive-QTOF | splash10-014i-5290000000-455173ddbd9d2ce6c46b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 20V, Positive-QTOF | splash10-066u-9120000000-a6a09753ad475a30758d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone 40V, Positive-QTOF | splash10-052f-9000000000-142b040aed4711da9bb9 | 2021-09-22 | Wishart Lab | View Spectrum |
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