Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:31:23 UTC |
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Update Date | 2023-02-21 17:18:51 UTC |
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HMDB ID | HMDB0029599 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Glutaral |
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Description | Glutaral is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup. It is a polymerized isomer of glutaraldehyde known as polycycloglutaracetal used as a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. Glutaraldehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. Glutaraldehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is also employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. Glutaraldehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers |
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Structure | InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 |
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Synonyms | Value | Source |
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1,3-Diformylpropane | ChEBI | 1,5-Pentanedial | ChEBI | 1,5-Pentanedione | ChEBI | Glutaralum | ChEBI | Glutardialdehyde | ChEBI | Glutaric acid dialdehyde | ChEBI | Glutaric dialdehyde | ChEBI | PENTANEDIAL | ChEBI | Glutaraldehyde | Kegg | Sonacide | Kegg | Sterihyde L | Kegg | Glutarate dialdehyde | Generator | 1,3-Diformyl propane | HMDB | Aldehyd glutarowy | HMDB | Aldesan | HMDB | Aldesen | HMDB | Alhydex | HMDB | Aqucar | HMDB | Bactron K31 | HMDB | Cidex | HMDB | Cidex 7 | HMDB | Coldcide-25 microbiocide | HMDB | Dioxopentane | HMDB | Diswart | HMDB | Gludesin | HMDB | Glutaclean | HMDB | Glutaral(usan) | HMDB | Glutaral, inn, usan | HMDB | Glutaraldehyd | HMDB | GLUTARALDEHYDE, 25% soln | HMDB | Glutarex 28 | HMDB | Glutaric aldehyde | HMDB | Glutarol | HMDB | Glutarol-1,5-pentanedial | HMDB | Gluteraldehyde | HMDB | Glutural | HMDB | Hospex | HMDB | Novaruca | HMDB | Pentane-1,5-dial | HMDB | Pentanedial, homopolymer | HMDB | Poly(glutaraldehyde) | HMDB | Polyglutaraldehyde | HMDB | Potentiated acid glutaraldehyde | HMDB | Protectol gda, GT 50 | HMDB | PTD | HMDB | Relugan GT | HMDB | Relugan GT 50 | HMDB | Relugan GTW | HMDB | Sporicidin | HMDB | Sterihyde | HMDB | Ucarcide | HMDB | Ucarcide 225 | HMDB | Ucarcide 250 | HMDB | Ucarset | HMDB | Veruca-sep | HMDB | Verucasep | HMDB | Virsal | HMDB | Bode brand OF glutaral | HMDB | Cahill may roberts brand OF glutaral | HMDB | Ecolab brand OF glutaral | HMDB | Johnson and johnson brand OF glutaral | HMDB | Sekumatic | HMDB | Dermatech brand OF glutaral | HMDB | Bioglan brand OF glutaral | HMDB | Dermal brand OF glutaral | HMDB | Korsolex | HMDB | Glutaral | ChEBI |
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Chemical Formula | C5H8O2 |
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Average Molecular Weight | 100.1158 |
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Monoisotopic Molecular Weight | 100.0524295 |
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IUPAC Name | pentanedial |
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Traditional Name | glutaraldehyde |
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CAS Registry Number | 111-30-8 |
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SMILES | O=CCCCC=O |
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InChI Identifier | InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 |
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InChI Key | SXRSQZLOMIGNAQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alpha-hydrogen aldehydes |
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Alternative Parents | |
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Substituents | - Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- 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 | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Glutaral,1TMS,isomer #1 | C[Si](C)(C)OC=CCCC=O | 1103.7 | Semi standard non polar | 33892256 | Glutaral,1TMS,isomer #1 | C[Si](C)(C)OC=CCCC=O | 1063.8 | Standard non polar | 33892256 | Glutaral,2TMS,isomer #1 | C[Si](C)(C)OC=CCC=CO[Si](C)(C)C | 1308.3 | Semi standard non polar | 33892256 | Glutaral,2TMS,isomer #1 | C[Si](C)(C)OC=CCC=CO[Si](C)(C)C | 1268.8 | Standard non polar | 33892256 | Glutaral,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCC=O | 1337.0 | Semi standard non polar | 33892256 | Glutaral,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCCC=O | 1305.1 | Standard non polar | 33892256 | Glutaral,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCC=CO[Si](C)(C)C(C)(C)C | 1719.7 | Semi standard non polar | 33892256 | Glutaral,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC=CCC=CO[Si](C)(C)C(C)(C)C | 1691.4 | Standard non polar | 33892256 |
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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 - Glutaral EI-B (Non-derivatized) | splash10-0006-9000000000-0a4ee2dd933655592450 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-01ri-9700000000-f57095cd51cc37e0d7a3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000i-9500000000-dd92f21c1ce5119db510 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000i-9300000000-76b0fc068fee42644fc2 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000j-9800000000-94fe793f87572c27bb9a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral EI-B (Non-derivatized) | splash10-0006-9000000000-0a4ee2dd933655592450 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-01ri-9700000000-f57095cd51cc37e0d7a3 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000i-9500000000-dd92f21c1ce5119db510 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000i-9300000000-76b0fc068fee42644fc2 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Glutaral GC-EI-TOF (Non-derivatized) | splash10-000j-9800000000-94fe793f87572c27bb9a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glutaral GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ki6-9100000000-cfa97d859341d5a8a98c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Glutaral GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-c4b5ba9226999878f5b6 | 2014-09-20 | Not Available | 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 - Glutaral 10V, Positive-QTOF | splash10-0udi-3900000000-bc108f2306fdca4e0382 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 20V, Positive-QTOF | splash10-0udi-9600000000-60975f1f307715d9b0d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 40V, Positive-QTOF | splash10-052f-9000000000-3412a4cfb16ff54d74e4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 10V, Negative-QTOF | splash10-0002-9000000000-81901fd58364994a5875 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 20V, Negative-QTOF | splash10-0002-9000000000-7ff4a53524c469d839d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 40V, Negative-QTOF | splash10-0006-9000000000-5385f2190cb9325cbf48 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 10V, Negative-QTOF | splash10-052b-9000000000-01268815ce26388873d1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 20V, Negative-QTOF | splash10-00e9-9000000000-bb0306a62f1938089426 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 40V, Negative-QTOF | splash10-0006-9000000000-888cc9796657744c62a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 10V, Positive-QTOF | splash10-0a4i-9000000000-5a379556e2dd729948e1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 20V, Positive-QTOF | splash10-0a4l-9000000000-106ecb37822a8cbb59a8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Glutaral 40V, Positive-QTOF | splash10-0aor-9000000000-382f529883be84d59740 | 2021-09-25 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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