Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2013-02-26 18:28:48 UTC |
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Update Date | 2022-03-07 03:17:35 UTC |
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HMDB ID | HMDB0059727 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Dimethyladipic acid |
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Description | 2,4-Dimethyladipic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2,4-Dimethyladipic acid is a weakly acidic compound (based on its pKa). |
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Structure | InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12) |
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Synonyms | Value | Source |
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2,4-Dimethyladipate | Generator | 2,4-Dimethylhexanedioate | Generator |
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Chemical Formula | C8H14O4 |
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Average Molecular Weight | 174.1944 |
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Monoisotopic Molecular Weight | 174.089208936 |
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IUPAC Name | 2,4-dimethylhexanedioic acid |
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Traditional Name | 2,4-dimethylhexanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(C)C(O)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12) |
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InChI Key | OEEUPULXQBRPEO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Dicarboxylic 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 | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,4-Dimethyladipic acid,1TMS,isomer #1 | CC(CC(=O)O)CC(C)C(=O)O[Si](C)(C)C | 1474.7 | Semi standard non polar | 33892256 | 2,4-Dimethyladipic acid,1TMS,isomer #2 | CC(CC(=O)O[Si](C)(C)C)CC(C)C(=O)O | 1476.1 | Semi standard non polar | 33892256 | 2,4-Dimethyladipic acid,2TMS,isomer #1 | CC(CC(=O)O[Si](C)(C)C)CC(C)C(=O)O[Si](C)(C)C | 1527.7 | Semi standard non polar | 33892256 | 2,4-Dimethyladipic acid,1TBDMS,isomer #1 | CC(CC(=O)O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C | 1729.4 | Semi standard non polar | 33892256 | 2,4-Dimethyladipic acid,1TBDMS,isomer #2 | CC(CC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O | 1717.9 | Semi standard non polar | 33892256 | 2,4-Dimethyladipic acid,2TBDMS,isomer #1 | CC(CC(=O)O[Si](C)(C)C(C)(C)C)CC(C)C(=O)O[Si](C)(C)C(C)(C)C | 1980.7 | Semi standard non polar | 33892256 |
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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 - 2,4-Dimethyladipic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9600000000-d630014c18444a11ac0f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethyladipic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0fe0-9321000000-b76a5c662a34275a7c3b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethyladipic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethyladipic 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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 10V, Positive-QTOF | splash10-0a6r-0900000000-cea0f3f3321906612c13 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 20V, Positive-QTOF | splash10-07yi-7900000000-01c11d1349f3fa8b213c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 40V, Positive-QTOF | splash10-0159-9000000000-460a861abd2158d1cec1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 10V, Negative-QTOF | splash10-00fr-0900000000-869bcc02c194b29ae982 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 20V, Negative-QTOF | splash10-05di-2900000000-3d43ac12befb5e827ced | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 40V, Negative-QTOF | splash10-0c00-9200000000-cf827a1e10a949fc8a22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 10V, Positive-QTOF | splash10-0059-5900000000-ddd68166d3dee039a5a6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 20V, Positive-QTOF | splash10-001i-9300000000-9bb38022b5af6a890a89 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 40V, Positive-QTOF | splash10-0006-9000000000-36e5282fcc634d7cb69c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 10V, Negative-QTOF | splash10-0c00-0900000000-7b3f8c5723d2da3fd5c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 20V, Negative-QTOF | splash10-06vi-3900000000-f4c12862741ae09b1df9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyladipic acid 40V, Negative-QTOF | splash10-052f-9000000000-a4a276bf43263a8df48c | 2021-09-22 | 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 |
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