Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:05:27 UTC |
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Update Date | 2023-02-21 17:27:01 UTC |
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HMDB ID | HMDB0039587 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hexyl-1,4-dioxan-2-one |
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Description | 5-Hexyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Based on a literature review very few articles have been published on 5-Hexyl-1,4-dioxan-2-one. |
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Structure | InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3 |
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Synonyms | Value | Source |
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2-Hexyl-5(or 6)-keto-1,4-dioxane | HMDB | 2-Hexyl-5-keto-1,4-dioxane | HMDB | 5(Or 6)-hexyl-1,4-dioxan-2-one | HMDB | FEMA 2574 | HMDB |
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Chemical Formula | C10H18O3 |
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Average Molecular Weight | 186.2481 |
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Monoisotopic Molecular Weight | 186.125594442 |
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IUPAC Name | 5-hexyl-1,4-dioxan-2-one |
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Traditional Name | 5-hexyl-1,4-dioxan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC1COC(=O)CO1 |
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InChI Identifier | InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3 |
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InChI Key | KBOAQIXMCPQXIP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxanes |
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Sub Class | 1,4-dioxanes |
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Direct Parent | 1,4-dioxanes |
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Alternative Parents | |
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Substituents | - Para-dioxane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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 IndicesUnderivatized |
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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 - 5-Hexyl-1,4-dioxan-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00b9-9300000000-8aefb7d49a931a862113 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hexyl-1,4-dioxan-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 - 5-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF | splash10-000i-2900000000-976964dcb8b198bffbad | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF | splash10-03dj-6900000000-4288511396b52bbedebe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF | splash10-0a4l-9000000000-4820a4ec83da00a299d3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF | splash10-000i-0900000000-4c948e6e2377062f9a4f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF | splash10-0a4r-9400000000-14fec201a093093481d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF | splash10-052f-9100000000-4fecb3de73f6123b76eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF | splash10-000i-7900000000-85debe9884dd7b5d5899 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF | splash10-052f-9200000000-323f10c20989130c4fc8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF | splash10-0006-9100000000-928eff333eaf3b72d63f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF | splash10-000i-0900000000-b67f613cfbed68de0ca0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF | splash10-01p9-4900000000-1c0569a52d1517a5c4cb | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF | splash10-0bt9-9500000000-a176b8e09e8287f4fdda | 2021-09-25 | 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 | FDB019212 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4957421 |
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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 | 6455146 |
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PDB ID | Not Available |
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ChEBI ID | 171971 |
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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 | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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