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 21:28:47 UTC |
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Update Date | 2022-03-07 02:54:53 UTC |
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HMDB ID | HMDB0036345 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Cyclohexyldodecane |
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Description | 3-Cyclohexyldodecane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). 3-Cyclohexyldodecane has been detected, but not quantified in, alcoholic beverages. This could make 3-cyclohexyldodecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Cyclohexyldodecane. |
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Structure | InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3 |
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Synonyms | Value | Source |
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(1-Ethyldecyl)cyclohexane | HMDB | (1-Ethyldecyl)cyclohexane, 9ci | HMDB | 9-Cyclohexyl-eicosane | HMDB | 9-Cyclohexyleicosane | HMDB | Cyclohexane, 1-ethyldecyl | HMDB |
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Chemical Formula | C18H36 |
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Average Molecular Weight | 252.4784 |
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Monoisotopic Molecular Weight | 252.281701152 |
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IUPAC Name | dodecan-3-ylcyclohexane |
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Traditional Name | dodecan-3-ylcyclohexane |
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CAS Registry Number | 13151-83-2 |
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SMILES | CCCCCCCCCC(CC)C1CCCCC1 |
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InChI Identifier | InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3 |
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InChI Key | ZDMYCNLANBQLOI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Cycloalkanes |
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Direct Parent | Cycloalkanes |
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Alternative Parents | Not Available |
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Substituents | - Cycloalkane
- 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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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 | 0.00016 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 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 - 3-Cyclohexyldodecane GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9860000000-3f1af42b75ecde8b0c29 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Cyclohexyldodecane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Cyclohexyldodecane 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-Cyclohexyldodecane 10V, Negative-QTOF | splash10-0udi-0090000000-98208fa1667ec3c0691b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Negative-QTOF | splash10-0udi-0090000000-0da8849e83b2dfc2cd3d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Negative-QTOF | splash10-0kni-5970000000-d09cd9e222a2b0c00efd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Negative-QTOF | splash10-0udi-0090000000-354ad1ce60bad6e04b09 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Negative-QTOF | splash10-0udi-0090000000-354ad1ce60bad6e04b09 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Negative-QTOF | splash10-0uk9-1960000000-e8363c4501c0d762d815 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Positive-QTOF | splash10-0udi-1290000000-e04b990eafb2fb4c693f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Positive-QTOF | splash10-0wn9-4960000000-be18bd267e3b1ca6202e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Positive-QTOF | splash10-0a4u-9740000000-cc6834fe206c5464d538 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 10V, Positive-QTOF | splash10-0udi-5090000000-1a2ac86df6ec9c1b4bfe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 20V, Positive-QTOF | splash10-0a4l-9110000000-8def87e5322691ce9f19 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexyldodecane 40V, Positive-QTOF | splash10-000x-9000000000-5d8e0ba4aebaa83ddd4b | 2021-09-22 | 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 | FDB015216 |
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KNApSAcK ID | C00055388 |
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Chemspider ID | 457322 |
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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 | 524423 |
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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 | rw1854741 |
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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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