Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-05-18 15:59:05 UTC |
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Update Date | 2023-02-21 17:18:04 UTC |
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HMDB ID | HMDB0013821 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-4-heptanone |
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Description | 2-Methyl-4-heptanone, also known as isobutyl propyl ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-methyl-4-heptanone is considered to be an oxygenated hydrocarbon. 2-Methyl-4-heptanone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-methyl-4-heptanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-4-heptanone. |
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Structure | InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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2-Methylheptan-4-one | HMDB | Isobutyl N-propyl ketone | HMDB | Isobutyl propyl ketone | HMDB | 6-Methyl-4-heptanone | HMDB | 2-Methyl-4-heptanone | HMDB |
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Chemical Formula | C8H16O |
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Average Molecular Weight | 128.215 |
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Monoisotopic Molecular Weight | 128.120115135 |
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IUPAC Name | 2-methylheptan-4-one |
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Traditional Name | 4-heptanone, 2-methyl- |
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CAS Registry Number | 626-33-5 |
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SMILES | CCCC(=O)CC(C)C |
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InChI Identifier | InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 |
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InChI Key | AKRJXOYALOGLHQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | Solid |
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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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2-Methyl-4-heptanone,1TMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C | 1104.0 | Semi standard non polar | 33892256 | 2-Methyl-4-heptanone,1TMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C | 1086.7 | Standard non polar | 33892256 | 2-Methyl-4-heptanone,1TMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C | 1095.2 | Standard polar | 33892256 | 2-Methyl-4-heptanone,1TMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C | 1122.7 | Semi standard non polar | 33892256 | 2-Methyl-4-heptanone,1TMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C | 1112.7 | Standard non polar | 33892256 | 2-Methyl-4-heptanone,1TMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C | 1108.0 | Standard polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C(C)(C)C | 1316.0 | Semi standard non polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C(C)(C)C | 1276.2 | Standard non polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #1 | CCCC(=CC(C)C)O[Si](C)(C)C(C)(C)C | 1280.5 | Standard polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1321.0 | Semi standard non polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1313.5 | Standard non polar | 33892256 | 2-Methyl-4-heptanone,1TBDMS,isomer #2 | CCC=C(CC(C)C)O[Si](C)(C)C(C)(C)C | 1288.5 | Standard 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 - 2-Methyl-4-heptanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-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 - 2-Methyl-4-heptanone 10V, Negative-QTOF | splash10-004i-0900000000-e8448bc978ba2df6edde | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-heptanone 20V, Negative-QTOF | splash10-0a6r-8900000000-6e3ab8578213d705098b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-heptanone 40V, Negative-QTOF | splash10-00kf-9000000000-12d78d10a7ca3b7b2d0a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-heptanone 10V, Positive-QTOF | splash10-0avl-9000000000-d6dcd28512735896e4b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-heptanone 20V, Positive-QTOF | splash10-066u-9000000000-80be91cfd19bca69b8d1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-heptanone 40V, Positive-QTOF | splash10-0006-9000000000-91426460659ddc26157a | 2021-09-22 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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