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 01:20:33 UTC |
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Update Date | 2022-03-07 02:56:21 UTC |
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HMDB ID | HMDB0039805 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone |
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Description | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone. |
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Structure | CC(O)CCC1C(C)CC(=O)CC1(C)C InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H24O2 |
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Average Molecular Weight | 212.3285 |
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Monoisotopic Molecular Weight | 212.177630012 |
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IUPAC Name | 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one |
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Traditional Name | 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one |
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CAS Registry Number | 128660-70-8 |
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SMILES | CC(O)CCC1C(C)CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3 |
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InChI Key | QIHMBTNCJUFMCE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Megastigmane sesquiterpenoid
- Sesquiterpenoid
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TMS,isomer #1 | CC(CCC1C(C)CC(=O)CC1(C)C)O[Si](C)(C)C | 1746.9 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TMS,isomer #2 | CC(O)CCC1C(C)CC(O[Si](C)(C)C)=CC1(C)C | 1764.6 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TMS,isomer #3 | CC(O)CCC1C(C)C=C(O[Si](C)(C)C)CC1(C)C | 1781.5 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TMS,isomer #1 | CC(CCC1C(C)CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C | 1774.2 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TMS,isomer #1 | CC(CCC1C(C)CC(O[Si](C)(C)C)=CC1(C)C)O[Si](C)(C)C | 1833.1 | Standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TMS,isomer #2 | CC(CCC1C(C)C=C(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C | 1794.7 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TMS,isomer #2 | CC(CCC1C(C)C=C(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C | 1828.8 | Standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TBDMS,isomer #1 | CC(CCC1C(C)CC(=O)CC1(C)C)O[Si](C)(C)C(C)(C)C | 1996.7 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TBDMS,isomer #2 | CC(O)CCC1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C | 1992.9 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,1TBDMS,isomer #3 | CC(O)CCC1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C | 2011.4 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TBDMS,isomer #1 | CC(CCC1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)O[Si](C)(C)C(C)(C)C | 2231.9 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TBDMS,isomer #1 | CC(CCC1C(C)CC(O[Si](C)(C)C(C)(C)C)=CC1(C)C)O[Si](C)(C)C(C)(C)C | 2267.7 | Standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TBDMS,isomer #2 | CC(CCC1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C | 2254.2 | Semi standard non polar | 33892256 | 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone,2TBDMS,isomer #2 | CC(CCC1C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C | 2260.9 | Standard non polar | 33892256 |
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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 - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ke-6900000000-1ed170c5f1f756ff297f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone GC-MS (1 TMS) - 70eV, Positive | splash10-00ri-9430000000-7d31754c4accaf7ad0e4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 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 - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 10V, Positive-QTOF | splash10-0002-0920000000-d99ac261f26bfe1928ff | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 20V, Positive-QTOF | splash10-0002-3910000000-44347819cf2d3d8f4a6c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 40V, Positive-QTOF | splash10-0lxw-6900000000-7d683bd90b4689370e0a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 10V, Negative-QTOF | splash10-03di-0390000000-32de0f0c4a5d36cbd57a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 20V, Negative-QTOF | splash10-03dl-1890000000-d92ba42ef3e1cb4cf57b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 40V, Negative-QTOF | splash10-0k97-5900000000-eb495a9bcb06b23d1be8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 10V, Positive-QTOF | splash10-03fs-1930000000-6d95eb7a6fcc448a944c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 20V, Positive-QTOF | splash10-0a7i-6900000000-d00671822d95f97c0e1a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 40V, Positive-QTOF | splash10-0a4i-9500000000-0101eb1c6f0b6bb8863f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 10V, Negative-QTOF | splash10-03di-0290000000-766f2cf6532b8686b2eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 20V, Negative-QTOF | splash10-03xr-0960000000-f7262a9568581bd42769 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone 40V, Negative-QTOF | splash10-03xu-1910000000-6d9037c703ed9bcd1c7f | 2021-09-23 | Wishart Lab | View Spectrum |
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