Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:41:27 UTC |
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Update Date | 2019-07-23 06:26:28 UTC |
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HMDB ID | HMDB0038380 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Triton X 100 |
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Description | Triton X 100 is listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported uses.Triton X-100 (C14H22O(C2H4O)n) is a nonionic surfactant which has a hydrophilic polyethylene oxide group (on average it has 9.5 ethylene oxide units) and a hydrocarbon lipophilic or hydrophobic group. The hydrocarbon group is a 4-(1,1,3,3-tetramethylbutyl)-phenyl group. (Wikipedia). |
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Structure | |
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Synonyms | Value | Source |
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2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanol | HMDB | 2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol | HMDB | 2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol | HMDB | 4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylated | HMDB | 4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene) | HMDB | 4-Tert-octylphenyl peg ether | HMDB | Antarox a-200 | HMDB | Ethoxylated p-tert-octylphenol | HMDB | Hydrol SW | HMDB | Octoxynol 5 | HMDB | Octylphenoxy-ethanol | HMDB | Octylphenoxypolyethoxyethanol | HMDB | Polyethylene glycol mono(4-octylphenyl) ether | HMDB | Polyethylene glycol mono(4-tert-octylphenyl) ether | HMDB | Polyethylene glycol mono(octylphenyl) ether | HMDB | Polyethylene glycol mono(p-tert-octylphenyl) ether | HMDB | Polyethylene glycol monoether with p-tert-octylphenyl | HMDB | Polyethylene glycol octylphenol ether | HMDB | Polyethylene glycol p-1,1,3,3-tetramethylbutylphenyl ether | HMDB | Polyethylene glycol p-tert-octylphenyl ether | HMDB | Polyethylene glycol tert-octylphenyl ether | HMDB | Polyethyleneglycol 4-(tert-octyl)phenyl ether | HMDB | Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether | HMDB | Polyoxyethylene octyl phenyl ether | HMDB | Polyoxysthylene mono(octylphenyl) ether | HMDB | Preceptin | HMDB | Texofor FP 300 | HMDB |
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Chemical Formula | C24H42O2 |
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Average Molecular Weight | 362.5891 |
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Monoisotopic Molecular Weight | 362.318480588 |
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IUPAC Name | 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol |
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Traditional Name | 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol |
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CAS Registry Number | 9002-93-1 |
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SMILES | CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1 |
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InChI Identifier | InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3 |
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InChI Key | YHBHQYRDAVETGQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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 alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Fatty alcohol
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-7975000000-518697415211b9cfbe61 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00y0-8954500000-b56aef0e81cf05ca791b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-0219000000-7b5d31de8f34ad114bf5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btj-3789000000-85e6ec92d79de80e2903 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-7920000000-0852181b7220d78408be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0039000000-a41b4a4605171d74f61b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0196000000-c32f48ee3bae9bbf4516 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-1950000000-df316ded26e3e05735de | Spectrum |
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General References | - Epstein E, Baginski ES, Zak B: Detergent altered alkaline phosphatase patterns of liver disease. Ann Clin Lab Sci. 1978 Jan-Feb;8(1):34-41. [PubMed:623428 ]
- Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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