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 17:36:02 UTC |
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Update Date | 2022-03-07 02:52:30 UTC |
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HMDB ID | HMDB0030309 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6,7-Trimethyldecane |
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Description | 2,6,7-Trimethyldecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,6,7-trimethyldecane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2,6,7-Trimethyldecane. |
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Structure | InChI=1S/C13H28/c1-6-8-12(4)13(5)10-7-9-11(2)3/h11-13H,6-10H2,1-5H3 |
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Synonyms | Value | Source |
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2,6,7-Trimethyl-decane | HMDB |
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Chemical Formula | C13H28 |
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Average Molecular Weight | 184.3614 |
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Monoisotopic Molecular Weight | 184.219100896 |
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IUPAC Name | 2,6,7-trimethyldecane |
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Traditional Name | 2,6,7-trimethyldecane |
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CAS Registry Number | 62108-25-2 |
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SMILES | CCCC(C)C(C)CCCC(C)C |
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InChI Identifier | InChI=1S/C13H28/c1-6-8-12(4)13(5)10-7-9-11(2)3/h11-13H,6-10H2,1-5H3 |
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InChI Key | OBRONVGOGGDKLB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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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 | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- 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 | 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 | 0.042 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 - 2,6,7-Trimethyldecane GC-MS (Non-derivatized) - 70eV, Positive | splash10-02mm-9700000000-daf33247f7e553e46bab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6,7-Trimethyldecane 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 - 2,6,7-Trimethyldecane 10V, Positive-QTOF | splash10-000i-1900000000-35db32418b886f9aa09e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 20V, Positive-QTOF | splash10-000i-7900000000-6f6b94c7e2b4e27dd28b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 40V, Positive-QTOF | splash10-0abc-9100000000-fadeeeb823fdf3c80476 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 10V, Negative-QTOF | splash10-001i-0900000000-85ddb5340f40509dac7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 20V, Negative-QTOF | splash10-001i-0900000000-98ddba758e8f7c3a866d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 40V, Negative-QTOF | splash10-066r-6900000000-e4b5dafa95925a8f4ff5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 10V, Positive-QTOF | splash10-01w0-9500000000-2de4ca0f912a24c9e6b2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 20V, Positive-QTOF | splash10-05fr-9000000000-0b19c06cce810d3db2df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 40V, Positive-QTOF | splash10-0abc-9000000000-c86173d08d9957f7b964 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 10V, Negative-QTOF | splash10-001i-0900000000-db390682349bf97573f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 20V, Negative-QTOF | splash10-001i-0900000000-db390682349bf97573f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6,7-Trimethyldecane 40V, Negative-QTOF | splash10-01qa-3900000000-3a61b09d47831ebc124e | 2021-09-24 | 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 | FDB002147 |
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KNApSAcK ID | C00058148 |
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Chemspider ID | 39985 |
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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 | 43924 |
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PDB ID | Not Available |
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ChEBI ID | 132231 |
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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 | rw1818891 |
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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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