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 21:13:42 UTC |
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Update Date | 2023-02-21 17:25:08 UTC |
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HMDB ID | HMDB0036165 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(Hydroxymethyl)-2-heptanone |
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Description | 3-(Hydroxymethyl)-2-heptanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 3-(hydroxymethyl)-2-heptanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-(Hydroxymethyl)-2-heptanone. |
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Structure | InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3 |
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Synonyms | Value | Source |
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3-(Hydroxymethyl)heptan-2-one | HMDB | 3-Octanon-1-ol | HMDB |
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Chemical Formula | C8H16O2 |
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Average Molecular Weight | 144.2114 |
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Monoisotopic Molecular Weight | 144.115029756 |
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IUPAC Name | 3-(hydroxymethyl)heptan-2-one |
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Traditional Name | 3-(hydroxymethyl)heptan-2-one |
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CAS Registry Number | 65405-68-7 |
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SMILES | CCCCC(CO)C(C)=O |
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InChI Identifier | InChI=1S/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3 |
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InChI Key | MHOXVRWQBOAOAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Beta-hydroxy ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 | |
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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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3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #1 | CCCCC(CO[Si](C)(C)C)C(C)=O | 1210.5 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #2 | CCCCC(CO)=C(C)O[Si](C)(C)C | 1289.4 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,1TMS,isomer #3 | C=C(O[Si](C)(C)C)C(CO)CCCC | 1239.1 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #1 | CCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C | 1427.5 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #1 | CCCCC(CO[Si](C)(C)C)=C(C)O[Si](C)(C)C | 1411.9 | Standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #2 | C=C(O[Si](C)(C)C)C(CCCC)CO[Si](C)(C)C | 1322.3 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TMS,isomer #2 | C=C(O[Si](C)(C)C)C(CCCC)CO[Si](C)(C)C | 1379.4 | Standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #1 | CCCCC(CO[Si](C)(C)C(C)(C)C)C(C)=O | 1428.3 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #2 | CCCCC(CO)=C(C)O[Si](C)(C)C(C)(C)C | 1530.7 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,1TBDMS,isomer #3 | C=C(O[Si](C)(C)C(C)(C)C)C(CO)CCCC | 1471.4 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #1 | CCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C | 1870.6 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #1 | CCCCC(CO[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C | 1795.6 | Standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(CCCC)CO[Si](C)(C)C(C)(C)C | 1771.2 | Semi standard non polar | 33892256 | 3-(Hydroxymethyl)-2-heptanone,2TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C(CCCC)CO[Si](C)(C)C(C)(C)C | 1783.3 | 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 - 3-(Hydroxymethyl)-2-heptanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-35eaac0e72c9ec73c866 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone GC-MS (1 TMS) - 70eV, Positive | splash10-0f6x-9210000000-c7e85da6ff6de465d5bc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 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-(Hydroxymethyl)-2-heptanone 10V, Positive-QTOF | splash10-002b-1900000000-73178a2611114782cf6e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Positive-QTOF | splash10-056r-8900000000-5c5b2d2f1d255e39f1f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Positive-QTOF | splash10-052f-9000000000-bcd0172212b97146ff64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Negative-QTOF | splash10-0006-0900000000-6e48cfdbb8aed4512494 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Negative-QTOF | splash10-01ox-3900000000-06ec8481c483ded44580 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Negative-QTOF | splash10-07be-9200000000-80790d762e249a6dbe38 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Negative-QTOF | splash10-01ox-0900000000-458b22da82acc01795b4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Negative-QTOF | splash10-0a6u-2900000000-bb236b6db233d64fb356 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Negative-QTOF | splash10-0006-9000000000-c8073e8759fda008b1b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 10V, Positive-QTOF | splash10-000x-9200000000-f0a0710884d9a4f23e59 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 20V, Positive-QTOF | splash10-0006-9000000000-b470618c0c2b655c74b2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(Hydroxymethyl)-2-heptanone 40V, Positive-QTOF | splash10-0006-9000000000-a1f3ee5c3bdaa81ad722 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 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+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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