Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-23 06:18:59 UTC |
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Update Date | 2023-02-21 17:31:10 UTC |
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HMDB ID | HMDB0062789 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,1,3,3-tetramethylurea |
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Description | 1,1,3,3-tetramethylurea belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. 1,1,3,3-tetramethylurea is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3 |
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Synonyms | Value | Source |
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N,N,N',n'-tetramethyl-urea | ChEBI | Tetramethylurea | MeSH |
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Chemical Formula | C5H12N2O |
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Average Molecular Weight | 116.164 |
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Monoisotopic Molecular Weight | 116.094963014 |
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IUPAC Name | 1,1,3,3-tetramethylurea |
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Traditional Name | temur |
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CAS Registry Number | 632-22-4 |
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SMILES | CN(C)C(=O)N(C)C |
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InChI Identifier | InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3 |
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InChI Key | AVQQQNCBBIEMEU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic carbonic acids and derivatives |
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Sub Class | Ureas |
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Direct Parent | Ureas |
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Alternative Parents | |
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Substituents | - Urea
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | Not Available |
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Disposition | Not Available |
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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 | 715 g/l | ALOGPS | LogP | -0.06 | ALOGPS |
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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 - 1,1,3,3-tetramethylurea EI-B (Non-derivatized) | splash10-00dl-9200000000-e3c90e73a580e1f62365 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1,1,3,3-tetramethylurea EI-B (Non-derivatized) | splash10-00dl-9200000000-e3c90e73a580e1f62365 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1,3,3-tetramethylurea GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9000000000-f27bf88a4757ae14cf16 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1,3,3-tetramethylurea 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 - 1,1,3,3-tetramethylurea 10V, Positive-QTOF | splash10-014i-0900000000-544cdf9295445a0ae7a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Positive-QTOF | splash10-014i-0900000000-70ecb94dca53bf416f0e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Positive-QTOF | splash10-014i-4900000000-d777d0047ddf727ea533 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Negative-QTOF | splash10-014i-0900000000-4e15f4e4b4a85ecdb380 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Negative-QTOF | splash10-014i-1900000000-6881e957d369c6205949 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Negative-QTOF | splash10-06di-9400000000-65e89f8ec5de48d1fdf6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Negative-QTOF | splash10-014i-0900000000-f0b054bccb6252570db2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Negative-QTOF | splash10-014i-0900000000-f0b054bccb6252570db2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Negative-QTOF | splash10-0006-9000000000-27ed39efa53900097e8b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 10V, Positive-QTOF | splash10-014i-5900000000-13d98b0c74bd6c5ea27b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 20V, Positive-QTOF | splash10-00di-9100000000-f67c58ff2491ae081efe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1,3,3-tetramethylurea 40V, Positive-QTOF | splash10-0006-9000000000-9cf36baccac69593c69f | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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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