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 18:58:28 UTC |
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Update Date | 2022-03-07 02:54:01 UTC |
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HMDB ID | HMDB0034181 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methylcyclopentadecanone |
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Description | 3-Methylcyclopentadecanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Methylcyclopentadecanone is a sweet, animal, and fatty tasting compound. Based on a literature review very few articles have been published on 3-Methylcyclopentadecanone. |
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Structure | InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 |
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Synonyms | Value | Source |
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(+/-)-muscone | HMDB | 3-Methyl-1-cyclopentadecanone | HMDB | 3-Methyl-cyclopentadecanone | HMDB | 3-Methylcyclopentadecan-1-one | HMDB | 5-Methyl-1-cyclopentadecanone | HMDB | DL-3-Methylcyclopentadecanone | HMDB, MeSH | DL-Muscone | HMDB | Exaltone | HMDB | FEMA 3434 | HMDB | Methylexaltone | HMDB | Moschus ketone | HMDB | Muscone | HMDB | Muskone | HMDB, MeSH | 3-Methylcyclopentadecanone | MeSH |
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Chemical Formula | C16H30O |
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Average Molecular Weight | 238.4088 |
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Monoisotopic Molecular Weight | 238.229665582 |
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IUPAC Name | 3-methylcyclopentadecan-1-one |
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Traditional Name | cyclopentadecanone, 3-methyl- |
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CAS Registry Number | 541-91-3 |
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SMILES | CC1CCCCCCCCCCCCC(=O)C1 |
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InChI Identifier | InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 |
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InChI Key | ALHUZKCOMYUFRB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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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 | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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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-Methylcyclopentadecanone,1TMS,isomer #1 | CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC1 | 2020.6 | Semi standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TMS,isomer #1 | CC1C=C(O[Si](C)(C)C)CCCCCCCCCCCC1 | 1971.6 | Standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TMS,isomer #2 | CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C1 | 1999.5 | Semi standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TMS,isomer #2 | CC1CCCCCCCCCCCC=C(O[Si](C)(C)C)C1 | 1977.1 | Standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TBDMS,isomer #1 | CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC1 | 2279.2 | Semi standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TBDMS,isomer #1 | CC1C=C(O[Si](C)(C)C(C)(C)C)CCCCCCCCCCCC1 | 2111.6 | Standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TBDMS,isomer #2 | CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1 | 2251.2 | Semi standard non polar | 33892256 | 3-Methylcyclopentadecanone,1TBDMS,isomer #2 | CC1CCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1 | 2110.9 | 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 - 3-Methylcyclopentadecanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-0090000000-5dd8bf35694d7ec1ea22 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylcyclopentadecanone 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-Methylcyclopentadecanone 10V, Positive-QTOF | splash10-000i-0290000000-22a13bdaf4faf595091f | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Positive-QTOF | splash10-00lj-1920000000-8ad1b6299f0499d4aa1a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Positive-QTOF | splash10-00ls-0900000000-1aef44306f818f88c3b9 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Negative-QTOF | splash10-000i-0090000000-9a0029d6785687dfa75c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Negative-QTOF | splash10-000i-0290000000-bbf555cacd38b4db9c7d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Negative-QTOF | splash10-052f-8970000000-502b6391df8a93f9443b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Negative-QTOF | splash10-000i-0090000000-0a6dd90f6443760f4b2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Negative-QTOF | splash10-000i-0090000000-0a6dd90f6443760f4b2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Negative-QTOF | splash10-000i-0090000000-1a76fce738f4c8fa8e16 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 10V, Positive-QTOF | splash10-000i-0090000000-e00cb517213f30327ae5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 20V, Positive-QTOF | splash10-00dr-0090000000-c7a62b5cbf385302dd37 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclopentadecanone 40V, Positive-QTOF | splash10-00dr-0090000000-9413ad3179b67997ef56 | 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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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 | FDB012473 |
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KNApSAcK ID | C00051678 |
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Chemspider ID | 10483 |
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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 | 10947 |
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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 | rw1025391 |
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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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