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 17:34:04 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0029996 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 9-Hentriacontanone |
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Description | 9-Hentriacontanone 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. Based on a literature review very few articles have been published on 9-Hentriacontanone. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC InChI=1S/C31H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31(32)29-27-25-10-8-6-4-2/h3-30H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C31H62O |
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Average Molecular Weight | 450.8234 |
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Monoisotopic Molecular Weight | 450.480066606 |
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IUPAC Name | hentriacontan-9-one |
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Traditional Name | hentriacontan-9-one |
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CAS Registry Number | 34136-52-2 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC |
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InChI Identifier | InChI=1S/C31H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31(32)29-27-25-10-8-6-4-2/h3-30H2,1-2H3 |
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InChI Key | FDAMWNSHPQTDNC-UHFFFAOYSA-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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 | 4.2e-09 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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9-Hentriacontanone,1TMS,isomer #1 | CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3397.2 | Semi standard non polar | 33892256 | 9-Hentriacontanone,1TMS,isomer #1 | CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C | 3353.0 | Standard non polar | 33892256 | 9-Hentriacontanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C | 3401.3 | Semi standard non polar | 33892256 | 9-Hentriacontanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C | 3353.7 | Standard non polar | 33892256 | 9-Hentriacontanone,1TBDMS,isomer #1 | CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3689.3 | Semi standard non polar | 33892256 | 9-Hentriacontanone,1TBDMS,isomer #1 | CCCCCCCC=C(CCCCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 3441.5 | Standard non polar | 33892256 | 9-Hentriacontanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C | 3689.1 | Semi standard non polar | 33892256 | 9-Hentriacontanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C | 3440.8 | Standard non polar | 33892256 |
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Spectra |
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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 - 9-Hentriacontanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2539100000-f830428a74ef04958469 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hentriacontanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hentriacontanone 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 - 9-Hentriacontanone 10V, Positive-QTOF | splash10-0udi-0010900000-3398c2ebd7ad535b060f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Positive-QTOF | splash10-0k9g-3596400000-4a9b9898d0c5c2f52180 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Positive-QTOF | splash10-0a4l-5498100000-67f8fba91ab7e2f1ae63 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Negative-QTOF | splash10-0002-0000900000-786b93533ab82cb855de | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Negative-QTOF | splash10-0002-0305900000-9f6f162dcfb70b8c68a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Negative-QTOF | splash10-0a4i-8519300000-f187e62964f4af3549ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Positive-QTOF | splash10-0f89-2000900000-2e31b831b5000898e767 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Positive-QTOF | splash10-053r-9103700000-1a68f6a06c03585dc98d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Positive-QTOF | splash10-0a4l-9000000000-85c55723729564dcaccc | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 10V, Negative-QTOF | splash10-0002-0000900000-6424f2dca2c5a93457b9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 20V, Negative-QTOF | splash10-0002-0100900000-8bce0b73c0ce8978662f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hentriacontanone 40V, Negative-QTOF | splash10-05oy-2219700000-46bccc285f71b407df21 | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB001284 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30776803 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 129820665 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1812881 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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