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 20:32:34 UTC |
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Update Date | 2022-03-07 02:54:32 UTC |
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HMDB ID | HMDB0035532 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12,14-Triacontanedione |
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Description | 12,14-Triacontanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 12,14-Triacontanedione has been detected, but not quantified in, fats and oils. This could make 12,14-triacontanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 12,14-Triacontanedione. |
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Structure | CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30(32)28-29(31)26-24-22-20-18-12-10-8-6-4-2/h3-28H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H58O2 |
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Average Molecular Weight | 450.7803 |
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Monoisotopic Molecular Weight | 450.4436811 |
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IUPAC Name | triacontane-12,14-dione |
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Traditional Name | triacontane-12,14-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC |
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InChI Identifier | InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30(32)28-29(31)26-24-22-20-18-12-10-8-6-4-2/h3-28H2,1-2H3 |
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InChI Key | JLZREPQLKPXUNF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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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 | Beta-diketones |
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Alternative Parents | |
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Substituents | - 1,3-diketone
- 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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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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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12,14-Triacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C | 3482.8 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C | 3309.4 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C | 3456.2 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C | 3341.6 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #3 | CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3456.4 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #3 | CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3341.6 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C | 3482.7 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C | 3309.4 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #1 | CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3502.7 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #1 | CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3371.3 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #2 | CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3485.7 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #2 | CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3355.4 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3502.5 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3371.3 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3743.9 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3427.8 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3707.0 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(=O)CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3442.1 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #3 | CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3707.3 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #3 | CCCCCCCCCCC=C(CC(=O)CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3442.1 | Standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3743.8 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,1TBDMS,isomer #4 | CCCCCCCCCCCCCCCCC(=O)C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3427.8 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #1 | CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4079.3 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #1 | CCCCCCCCCCC=C(C=C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3631.0 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #2 | CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3999.5 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #2 | CCCCCCCCCCC=C(CC(=CCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3588.7 | Standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4079.2 | Semi standard non polar | 33892256 | 12,14-Triacontanedione,2TBDMS,isomer #3 | CCCCCCCCCCCCCCCC=C(C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3631.0 | 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 - 12,14-Triacontanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-2594100000-98ac93238f7e83951746 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12,14-Triacontanedione 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 - 12,14-Triacontanedione 10V, Positive-QTOF | splash10-0udi-0121900000-c3416e34d2e9fe9f76ba | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 20V, Positive-QTOF | splash10-0f89-2594200000-96d243859776b6aab6e8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 40V, Positive-QTOF | splash10-004l-6789200000-29a94a19e38989b67169 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 10V, Negative-QTOF | splash10-0002-0010900000-db0f46fa397d77ec969c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 20V, Negative-QTOF | splash10-0002-1492600000-29272305c94c39f8a61a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 40V, Negative-QTOF | splash10-0a4m-9252100000-f6319cd2c9cafdea7db2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 10V, Negative-QTOF | splash10-0002-0000900000-0fa1bbb596f965e53248 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 20V, Negative-QTOF | splash10-000t-0120900000-aa81eac02f3bf6ab8811 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 40V, Negative-QTOF | splash10-0a6u-5459100000-7315211e79948d0460c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 10V, Positive-QTOF | splash10-0ue9-2000900000-7522d67dcb0c8f89701d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 20V, Positive-QTOF | splash10-067i-8301900000-67c4c97d93cc58c9e4bb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12,14-Triacontanedione 40V, Positive-QTOF | splash10-0a4l-9100000000-a36fd30f4866770f9c25 | 2021-09-24 | Wishart Lab | View Spectrum |
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