Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:28:54 UTC |
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Update date | 2019-11-26 03:21:08 UTC |
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Primary ID | FDB023372 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Diethanolamine |
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Description | Diethanolamine, often abbreviated as DEA, is an organic chemical compound which is both a secondary amine and a dialcohol. A dialcohol has two hydroxyl groups in its molecule. Like other amines, diethanolamine acts as a weak base. Diethanolamine is widely used in the preparation of diethanolamides and diethanolamine salts of long-chain fatty acids that are formulated into soaps and surfactants used in liquid laundry and dishwashing detergents, cosmetics, shampoos, and hair conditioners. Diethanolamine is also used in textile processing, in industrial gas purification to remove acid gases, as an anticorrosion agent in metalworking fluids, and in preparations of agricultural chemicals. Aqueous diethanolamine solutions are used as solvents for numerous drugs that are administered intravenously. [HMDB] |
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CAS Number | 111-42-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Bis-(2-hydroxy-ethyl)-amine | ChEBI | Diolamine | ChEBI | H2dEa | ChEBI | N,N-Di(hydroxyethyl)amine | ChEBI | 2,2'-Dihydroxydiethylamine | HMDB | 2,2'-Iminobis | HMDB | 2,2'-Iminobisethanol | HMDB | 2,2'-Iminodi-1-ethanol | HMDB | 2,2'-Iminodiethanol | HMDB | 2,2'Iminobisethanol | HMDB | 2-(2-Hydroxyethylamino)ethanol | HMDB | 2-[(2-Hydroxyethyl)amino]ethanol | HMDB | Aliphatic amine | HMDB | Bis(2-hydroxyethyl)amine | HMDB | Bis(2-hydroxyethyl)tallow amine oxide | HMDB | Bis(hydroxyethyl)amine | HMDB | Bis-2-hydroxyethylamine | HMDB | DEA | HMDB | Di(2-hydroxyethyl)amine | HMDB | Di(beta-hydroxyethyl)amine | HMDB | Diaethanolamin | HMDB | Diethanolamin | HMDB | Diethylolamine | HMDB | Iminodiethanol | HMDB | N,N'-Iminodiethanol | HMDB | N,N-Bis(2-hydroxyethyl)amine | HMDB | N,N-Diethanolamine | HMDB | Di(β-hydroxyethyl)amine | HMDB | Diethanolamine | HMDB | N,N-Di(2-hydroxyethyl)amine | HMDB | Dihydroxyethyl tallowamine oxide | hmdb | H2dea | hmdb | Niax DEOA-LF | hmdb |
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Predicted Properties | |
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Chemical Formula | C4H11NO2 |
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IUPAC name | 2-[(2-hydroxyethyl)amino]ethan-1-ol |
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InChI Identifier | InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 |
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InChI Key | ZBCBWPMODOFKDW-UHFFFAOYSA-N |
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Isomeric SMILES | OCCNCCO |
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Average Molecular Weight | 105.1356 |
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Monoisotopic Molecular Weight | 105.078978601 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | 1,2-aminoalcohols |
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Alternative Parents | |
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Substituents | - 1,2-aminoalcohol
- Secondary amine
- Secondary aliphatic amine
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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Disposition | Source: Biological location: |
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Role | Industrial application: Environmental role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-05fr-9000000000-362b201708dabf55f01b | 2014-09-20 | View Spectrum | GC-MS | Diethanolamine, 3 TMS, GC-MS Spectrum | splash10-00di-9430000000-79f7d3e25a715793917a | Spectrum | GC-MS | Diethanolamine, 2 TMS, GC-MS Spectrum | splash10-001j-1900000000-bd0861145364bd684950 | Spectrum | GC-MS | Diethanolamine, 3 TMS, GC-MS Spectrum | splash10-0159-5940000000-ebe5523dad23d3dc2391 | Spectrum | GC-MS | Diethanolamine, non-derivatized, GC-MS Spectrum | splash10-00di-9430000000-79f7d3e25a715793917a | Spectrum | GC-MS | Diethanolamine, non-derivatized, GC-MS Spectrum | splash10-0159-5940000000-ebe5523dad23d3dc2391 | Spectrum | GC-MS | Diethanolamine, non-derivatized, GC-MS Spectrum | splash10-001j-1900000000-bd0861145364bd684950 | Spectrum | Predicted GC-MS | Diethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05am-9000000000-7eea9eaa21af51853910 | Spectrum | Predicted GC-MS | Diethanolamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-9800000000-3db6474ab842a5d03fb3 | Spectrum | Predicted GC-MS | Diethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4r-9700000000-6ae8b510d6cd7e4ba8d0 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0005-9000000000-d0e266aca011203c762a | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0005-9000000000-b924f709a47552d0afc1 | 2012-07-25 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-0a4i-0900000000-11bfee15df34ebc320e8 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive | splash10-05g0-9200000000-39da135b20d99fa34636 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive | splash10-00dm-9000000000-74add71de850cb4c8e2d | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive | splash10-0005-9000000000-794a61320b2e8c5a8970 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive | splash10-0007-9000000000-af9eeb72884d4847a0a1 | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-0a4i-0900000000-cd466740723ff131d76f | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a4i-0900000000-a5ca41984423de95ef78 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-05g0-9200000000-626e5d5103e3012c611e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00dm-9000000000-74add71de850cb4c8e2d | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0005-9000000000-794a61320b2e8c5a8970 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0007-9000000000-be35c09bcc6cd8c79f05 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0a4i-0900000000-cd466740723ff131d76f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-0abi-9500000000-ee4dbde39d4c97f1cae9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-03k9-9000000000-e03c494989bc56f168ee | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-122a3a485bc0a1bfded4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9000000000-939cd379fb164bb8a094 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2900000000-c1dc229350e5cf19c090 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9500000000-b3018e09980645272c12 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9000000000-ae6bfcca013a433a0a24 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3900000000-d6387d7e1686e32ad49a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-8900000000-66c6a6cce5f90a2cdb52 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9000000000-7e1da753c608954b27ee | 2017-09-01 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 13835604 |
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ChEMBL ID | CHEMBL119604 |
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KEGG Compound ID | C06772 |
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Pubchem Compound ID | 8113 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28123 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB04437 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Diethanolamine |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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