Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-10-15 12:12:16 UTC |
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Update Date | 2023-02-21 17:17:25 UTC |
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HMDB ID | HMDB0010720 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | But-2-enoic acid |
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Description | But-2-enoic acid, also known as (2E)-2-butenoate or alpha-crotonic acid, belongs to the class of organic compounds known as straight chain organic acids. These are organic acids with a straight aliphatic chain. But-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
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Structure | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
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Synonyms | Value | Source |
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(2E)-2-Butenoic acid | ChEBI | (e)-2-Butenoic acid | ChEBI | (e)-But-2-enoic acid | ChEBI | (e)-Crotonic acid | ChEBI | 2-Butenoic acid | ChEBI | 3-Methylacrylic acid | ChEBI | alpha-Butenoic acid | ChEBI | alpha-Crotonic acid | ChEBI | BEO | ChEBI | beta-Methacrylic acid | ChEBI | beta-Methylacrylic acid | ChEBI | trans-2-Butenoic acid | ChEBI | trans-Crotonic acid | ChEBI | Crotonic acid | Kegg | (2E)-2-Butenoate | Generator | (e)-2-Butenoate | Generator | (e)-But-2-enoate | Generator | (e)-Crotonate | Generator | 2-Butenoate | Generator | 3-Methylacrylate | Generator | a-Butenoate | Generator | a-Butenoic acid | Generator | alpha-Butenoate | Generator | Α-butenoate | Generator | Α-butenoic acid | Generator | a-Crotonate | Generator | a-Crotonic acid | Generator | alpha-Crotonate | Generator | Α-crotonate | Generator | Α-crotonic acid | Generator | b-Methacrylate | Generator | b-Methacrylic acid | Generator | beta-Methacrylate | Generator | Β-methacrylate | Generator | Β-methacrylic acid | Generator | b-Methylacrylate | Generator | b-Methylacrylic acid | Generator | beta-Methylacrylate | Generator | Β-methylacrylate | Generator | Β-methylacrylic acid | Generator | trans-2-Butenoate | Generator | trans-Crotonate | Generator | Crotonate | Generator | But-2-enoate | Generator | (2E)-But-2-enoate | HMDB | (2E)-But-2-enoic acid | HMDB | 3-Methyl-acrylic acid | HMDB | Butenoate | HMDB | Butenoic acid | HMDB | Kyselina krotonova | HMDB | Solid crotonic acid | HMDB |
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Chemical Formula | C4H6O2 |
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Average Molecular Weight | 86.0892 |
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Monoisotopic Molecular Weight | 86.036779436 |
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IUPAC Name | (2E)-but-2-enoic acid |
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Traditional Name | butenoic acid |
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CAS Registry Number | 3724-65-0 |
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SMILES | C\C=C\C(O)=O |
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InChI Identifier | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
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InChI Key | LDHQCZJRKDOVOX-NSCUHMNNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
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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 acids and conjugates |
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Direct Parent | Straight chain fatty acids |
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Alternative Parents | |
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Substituents | - Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- 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 | |
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Ontology |
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Physiological effect | |
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Disposition | Not Available |
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Process | |
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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 IndicesUnderivatizedDerivatized |
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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 - But-2-enoic acid EI-B (Non-derivatized) | splash10-000l-9000000000-c066ee0b8aa28cc564f5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - But-2-enoic acid EI-B (Non-derivatized) | splash10-000l-9000000000-c066ee0b8aa28cc564f5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - But-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9000000000-dcef1149fbd6447033ad | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - But-2-enoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0103-9100000000-bb87072a7225402c6d0e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - But-2-enoic acid 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOF | splash10-000i-9000000000-139e86f163451c657b84 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOF | splash10-000i-9000000000-b1e1c9a0bcfd328b1cd9 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOF | splash10-0006-9000000000-e0d8bcef7823a57ace6b | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid LC-ESI-QQ , negative-QTOF | splash10-0006-9000000000-f496e2b96544aa9df21d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOF | splash10-000f-9000000000-5905542348788794febc | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOF | splash10-0006-9000000000-b58156e5b9ec6e1ed71e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOF | splash10-0006-9000000000-14c905772071113e3bef | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Positive-QTOF | splash10-00kr-9000000000-1dc3bc86132e73942861 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Positive-QTOF | splash10-00ko-9000000000-d17c17c2c66a97ee9c27 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Positive-QTOF | splash10-0006-9000000000-4cd5b916c7ee6039effc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOF | splash10-000i-9000000000-dde621f263ff3ac72841 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOF | splash10-000l-9000000000-dce352f985fb5e143263 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOF | splash10-00kf-9000000000-acd6176b8c6ebe251635 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Negative-QTOF | splash10-000i-9000000000-ec20127c74818b1f634d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Negative-QTOF | splash10-00kr-9000000000-acc7f4424bb0833d9f87 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Negative-QTOF | splash10-014l-9000000000-f6cecaee0aa536b15160 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 10V, Positive-QTOF | splash10-00kf-9000000000-1462d04bf056a8a82ccd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 20V, Positive-QTOF | splash10-0006-9000000000-210cae383690d066d0e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - But-2-enoic acid 40V, Positive-QTOF | splash10-0006-9000000000-1aa1299c9e5efe8dc421 | 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, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-18 | 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+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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