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 01:47:14 UTC |
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Update Date | 2023-02-21 17:28:02 UTC |
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HMDB ID | HMDB0040251 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Butyl isobutyrate |
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Description | Butyl isobutyrate, also known as fema 2188, 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). Butyl isobutyrate is a sweet, apple, and banana tasting compound. Butyl isobutyrate has been detected, but not quantified, in several different foods, such as alcoholic beverages, fruits, milk and milk products, and pomes. |
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Structure | InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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Butyl isobutyric acid | Generator | Butyl ester OF 2-methylpropanoic acid | HMDB | Butyl isobutanoate | HMDB | FEMA 2188 | HMDB | Isobutyric acid N-butyl ester | HMDB | Isobutyric acid, butyl ester | HMDB | Isobutyric acid, butyl ester (6ci,7ci,8ci) | HMDB | N-Butyl isobutyrate | HMDB | Propanoic acid, 2-methyl-, butyl ester | HMDB | Butyl 2-methylpropanoic 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 | butyl 2-methylpropanoate |
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Traditional Name | butyl 2-methylpropanoate |
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CAS Registry Number | 97-87-0 |
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SMILES | CCCCOC(=O)C(C)C |
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InChI Identifier | InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 |
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InChI Key | JSLCOZYBKYHZNL-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 | Not Available |
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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 | 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 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 - Butyl isobutyrate EI-B (Non-derivatized) | splash10-059f-9000000000-9688cae9c61bb66ddb0c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate EI-B (Non-derivatized) | splash10-0abl-9000000000-c63b585334d9efe57448 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate CI-B (Non-derivatized) | splash10-0079-9000000000-daacd4b011914e28155d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate EI-B (Non-derivatized) | splash10-052f-9000000000-ddfd71ef6bb2b00f9175 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate EI-B (Non-derivatized) | splash10-059f-9000000000-9688cae9c61bb66ddb0c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate EI-B (Non-derivatized) | splash10-0abl-9000000000-c63b585334d9efe57448 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate CI-B (Non-derivatized) | splash10-0079-9000000000-daacd4b011914e28155d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl isobutyrate EI-B (Non-derivatized) | splash10-052f-9000000000-ddfd71ef6bb2b00f9175 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fu-9000000000-b2c694eef8f103b1cea3 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl 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 - Butyl isobutyrate 10V, Positive-QTOF | splash10-0002-6900000000-18ee3f32bc7facbd8d57 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 20V, Positive-QTOF | splash10-0a4i-9100000000-8b81251c356eb6e9ee83 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 40V, Positive-QTOF | splash10-0abc-9000000000-8b9fbf85679f1af8c092 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 10V, Negative-QTOF | splash10-0006-4900000000-defaa4b67aa46d8230ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 20V, Negative-QTOF | splash10-000i-9200000000-108745d6d6d7870ace4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 40V, Negative-QTOF | splash10-000i-9000000000-b4542384fc8980c56e0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 10V, Positive-QTOF | splash10-0a4i-9000000000-cd98d2bcb980a6f21bba | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 20V, Positive-QTOF | splash10-05fu-9000000000-88bd0d135085e554c99e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 40V, Positive-QTOF | splash10-052f-9000000000-d5731443cec39fbdd84e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 10V, Negative-QTOF | splash10-00dl-9600000000-0bda4a2ae0fb81f854d5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 20V, Negative-QTOF | splash10-000l-9500000000-a772993fe1f022cdf94a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl isobutyrate 40V, Negative-QTOF | splash10-000i-9000000000-13bd10b260d2e523f27d | 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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