Record Information |
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Version | 2.0 |
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Created at | 2008-10-15 12:12:16 UTC |
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Updated at | 2024-09-03 04:17:22 UTC |
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NP-MRD ID | NP0001445 |
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Natural Product DOI | https://doi.org/10.57994/1015 |
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Secondary Accession Numbers | None |
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Natural Product 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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2-Butenoic acid | Kegg | Crotonic acid | Kegg | 3-Methylacrylic acid | Kegg | 2-Butenoate | Generator | Crotonate | Generator | 3-Methylacrylate | Generator | But-2-enoate | Generator | (2E)-2-Butenoic acid | ChEBI | (e)-2-Butenoic acid | ChEBI | (e)-But-2-enoic acid | ChEBI | (e)-Crotonic 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 | (2E)-2-Butenoate | Generator | (e)-2-Butenoate | Generator | (e)-But-2-enoate | Generator | (e)-Crotonate | 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 | (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 Mass | 86.0892 Da |
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Monoisotopic Mass | 86.03678 Da |
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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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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 72 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 0.72 | Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995). |
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Predicted Properties | |
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