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 17:48:31 UTC |
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Update Date | 2023-02-21 17:21:44 UTC |
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HMDB ID | HMDB0032212 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Decanone |
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Description | 3-Decanone, also known as decan-3-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. Thus, 3-decanone is considered to be an oxygenated hydrocarbon. 3-Decanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Decanone. |
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Structure | InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 |
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Synonyms | Value | Source |
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Decan-3-one | HMDB | Ethyl heptyl ketone | HMDB | Ethyl N-heptyl ketone | HMDB |
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Chemical Formula | C10H20O |
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Average Molecular Weight | 156.2652 |
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Monoisotopic Molecular Weight | 156.151415262 |
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IUPAC Name | decan-3-one |
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Traditional Name | 3-decanone |
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CAS Registry Number | 928-80-3 |
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SMILES | CCCCCCCC(=O)CC |
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InChI Identifier | InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 |
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InChI Key | XJLDYKIEURAVBW-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 | |
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Ontology |
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Physiological effect | |
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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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 2.5 °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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3-Decanone,1TMS,isomer #1 | CC=C(CCCCCCC)O[Si](C)(C)C | 1356.8 | Semi standard non polar | 33892256 | 3-Decanone,1TMS,isomer #1 | CC=C(CCCCCCC)O[Si](C)(C)C | 1353.9 | Standard non polar | 33892256 | 3-Decanone,1TMS,isomer #2 | CCCCCCC=C(CC)O[Si](C)(C)C | 1349.8 | Semi standard non polar | 33892256 | 3-Decanone,1TMS,isomer #2 | CCCCCCC=C(CC)O[Si](C)(C)C | 1339.9 | Standard non polar | 33892256 | 3-Decanone,1TBDMS,isomer #1 | CC=C(CCCCCCC)O[Si](C)(C)C(C)(C)C | 1573.6 | Semi standard non polar | 33892256 | 3-Decanone,1TBDMS,isomer #1 | CC=C(CCCCCCC)O[Si](C)(C)C(C)(C)C | 1538.4 | Standard non polar | 33892256 | 3-Decanone,1TBDMS,isomer #2 | CCCCCCC=C(CC)O[Si](C)(C)C(C)(C)C | 1569.4 | Semi standard non polar | 33892256 | 3-Decanone,1TBDMS,isomer #2 | CCCCCCC=C(CC)O[Si](C)(C)C(C)(C)C | 1518.1 | 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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Experimental GC-MS | GC-MS Spectrum - 3-Decanone EI-B (Non-derivatized) | splash10-0adl-9000000000-b30cfbbcc6f4484764aa | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Decanone EI-B (Non-derivatized) | splash10-0adl-9000000000-b30cfbbcc6f4484764aa | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Decanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-47a98d6558061ddf34ea | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Decanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Decanone 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 - 3-Decanone 10V, Positive-QTOF | splash10-0a4i-1900000000-58bc81c9085e163da7fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 20V, Positive-QTOF | splash10-0a4i-9400000000-c9807ee904af3e377a17 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 40V, Positive-QTOF | splash10-052f-9000000000-0c7c8789a6ad2b37f6ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 10V, Negative-QTOF | splash10-0a4i-0900000000-b1759a5492b78bffb19c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 20V, Negative-QTOF | splash10-0a4i-4900000000-8324ca2c1af73e82c613 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 40V, Negative-QTOF | splash10-06du-9100000000-6d14c1c0ad85ba1c4e5e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 10V, Positive-QTOF | splash10-0a4i-9100000000-255a746fde956af24b5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 20V, Positive-QTOF | splash10-0a4l-9000000000-8534d4274ae30da968d8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 40V, Positive-QTOF | splash10-0a4l-9000000000-84f42065aa5b573c2588 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 10V, Negative-QTOF | splash10-0a4i-1900000000-a4bc6311efde219050aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 20V, Negative-QTOF | splash10-0a4i-8900000000-97aac3f8906d914d53d1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Decanone 40V, Negative-QTOF | splash10-0a4l-9000000000-2dc28287c2b606d66888 | 2021-09-22 | 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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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 | FDB009269 |
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KNApSAcK ID | C00055656 |
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Chemspider ID | 12987 |
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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 | 13576 |
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PDB ID | Not Available |
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ChEBI ID | 87309 |
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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 | Not Available |
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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 | - (). EAFUS: Everything Added to Food in the United States.. .
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