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 22:52:33 UTC |
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Update Date | 2023-02-21 17:25:53 UTC |
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HMDB ID | HMDB0037624 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopropyl tiglate |
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Description | Isopropyl tiglate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Isopropyl tiglate. |
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Structure | InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5- |
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Synonyms | Value | Source |
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Isopropyl tiglic acid | Generator | (e)-1-Methylethyl 2-methyl-2-butenoate | HMDB | 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (e)- (9ci) | HMDB | 2-Methyl-1-isopropyl ester(e)-2-butenoic acid | HMDB | 2-Methyl-1-methylethyl ester(2E)-2-butenoic acid | HMDB | 2-Methyl-1-methylethyl ester(e)-2-butenoic acid | HMDB | 2-Methyl-propyl ester(e)-2-butenoicacid | HMDB | 2-Methyl1-isopropyl ester (e)-2-butenoic acid | HMDB | 3-Methyl,2-butenoic acid,isopropyl ester | HMDB | 3-Methyl-2-butenoic acid, isopropyl ester | HMDB | FEMA 3229 | HMDB | Isopropyl (2E)-2-methyl-2-butenoate | HMDB | Isopropyl 2-methyl-2-butenoate | HMDB | Isopropyl 2-methylcrotonate | HMDB | Isopropyl 3-methyl-2-butenoate | HMDB | Isopropyl alpha -methyl crotonate | HMDB | Isopropyl alpha-methyl crotonate | HMDB | Isopropyl alpha-methylcrotonate | HMDB | Isopropyltiglate | HMDB | Tiglic acid isopropyl ester | HMDB |
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Chemical Formula | C8H14O2 |
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Average Molecular Weight | 142.1956 |
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Monoisotopic Molecular Weight | 142.099379692 |
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IUPAC Name | propan-2-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | isopropyl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | 1733-25-1 |
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SMILES | C\C=C(\C)C(=O)OC(C)C |
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InChI Identifier | InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5- |
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InChI Key | VUPBIVVRPJDWNW-ALCCZGGFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | |
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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 IndicesUnderivatized |
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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 - Isopropyl tiglate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0536-9000000000-7327aedb6b28a923f18c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl tiglate 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 - Isopropyl tiglate 10V, Positive-QTOF | splash10-0006-3900000000-341b66f9956ba01bc2a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 20V, Positive-QTOF | splash10-0kcu-9300000000-2c5267d77b6f220b6bff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 40V, Positive-QTOF | splash10-0pb9-9000000000-893abdb8aee38228c699 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 10V, Negative-QTOF | splash10-0006-2900000000-17a13be25d4060584ef8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 20V, Negative-QTOF | splash10-052f-9700000000-eb6cd9f59c62abecfada | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 40V, Negative-QTOF | splash10-0a4i-9000000000-1d30968b735cb54974bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 10V, Positive-QTOF | splash10-0f89-9300000000-da82f92d34d5e59cb644 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 20V, Positive-QTOF | splash10-0a4i-9000000000-0ad5767bc35c87ecd189 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 40V, Positive-QTOF | splash10-0a4u-9000000000-bf17438fb0d5055bfedf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 10V, Negative-QTOF | splash10-0005-9600000000-e53b31f2187e978c0d91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 20V, Negative-QTOF | splash10-053u-9100000000-aab7b7998111e628d97c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl tiglate 40V, Negative-QTOF | splash10-0a4i-9000000000-0fa77c133c14b1842b88 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C 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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