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 01:47:18 UTC |
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Update Date | 2023-02-21 17:28:03 UTC |
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HMDB ID | HMDB0040252 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isobutyl isobutyrate |
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Description | Isobutyl isobutyrate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isobutyl isobutyrate is a grape skin, pineapple, and tropical tasting compound. Isobutyl isobutyrate has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, roman camomiles (Chamaemelum nobile), and sweet bays (Laurus nobilis). This could make isobutyl isobutyrate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isobutyl isobutyrate. |
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Structure | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
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Synonyms | Value | Source |
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Isobutyl isobutyric acid | Generator | 2-Methyl-1-propyl 2-methylpropanoate | HMDB | 2-Methylpropyl 2-methylpropionate | HMDB | 2-Methylpropyl isobutyrate | HMDB | FEMA 2189 | HMDB | Isobutyl 2-methylpropanoate | HMDB | Isobutyl ester OF 2-methylpropanoic acid | HMDB | Isobutyl isobutanoate | HMDB | Isobutyl isobutyrate | HMDB | Isobutylester kyseliny isomaselne | HMDB | Isobutyric acid, isobutyl ester | HMDB | Propanoic acid, 2-methyl-, 2-methylpropyl ester | HMDB | 2-Methylpropyl 2-methylpropionic acid | Generator |
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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 | 2-methylpropyl 2-methylpropanoate |
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Traditional Name | isobutyl isobutyrate |
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CAS Registry Number | 97-85-8 |
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SMILES | CC(C)COC(=O)C(C)C |
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InChI Identifier | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
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InChI Key | RXGUIWHIADMCFC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-0596-9000000000-fb563351fb63b4833e24 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-05fu-9000000000-5808ba7a72e3f14794fd | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate CI-B (Non-derivatized) | splash10-00di-9000000000-074030ed9e891a78b12d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-0596-9000000000-cc0e2f654a9c0d39e1ad | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-0596-9000000000-fb563351fb63b4833e24 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-05fu-9000000000-5808ba7a72e3f14794fd | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate CI-B (Non-derivatized) | splash10-00di-9000000000-074030ed9e891a78b12d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Isobutyl isobutyrate EI-B (Non-derivatized) | splash10-0596-9000000000-cc0e2f654a9c0d39e1ad | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isobutyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0596-9000000000-03b197bc2c2ed4b44c64 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isobutyl isobutyrate 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 - Isobutyl isobutyrate 10V, Positive-QTOF | splash10-052b-9600000000-730896e3131a90d2ee16 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 20V, Positive-QTOF | splash10-0a4i-9100000000-bde9bfffc19ea267c931 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 40V, Positive-QTOF | splash10-0a4i-9000000000-efb977f0b56e97d23592 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 10V, Negative-QTOF | splash10-0006-3900000000-878740376f9065e57a98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 20V, Negative-QTOF | splash10-000l-9300000000-1f2b6b9c863b0d9a4a5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 40V, Negative-QTOF | splash10-00kr-9000000000-c7400c1ac784b6337d52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 10V, Negative-QTOF | splash10-0006-0900000000-91a6d7eda80533c9e0fe | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 20V, Negative-QTOF | splash10-000l-9300000000-a62b956a68fdf6326ad2 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 40V, Negative-QTOF | splash10-000i-9000000000-e5ca3aa37766d93a9ea5 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 10V, Positive-QTOF | splash10-0596-9000000000-d2446a05a51c544086f8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 20V, Positive-QTOF | splash10-0596-9000000000-ec5e12fbef2cce4b882e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl isobutyrate 40V, Positive-QTOF | splash10-0006-9000000000-6b82393cb0e4fb319fe7 | 2021-09-25 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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