Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:16 UTC |
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Update date | 2018-05-29 01:33:05 UTC |
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Primary ID | FDB017723 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Triton X 100 |
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Description | Triton X 100 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. Based on a literature review a significant number of articles have been published on Triton X 100. |
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CAS Number | 9002-93-1 |
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Structure | |
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Synonyms | Synonym | 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 | 2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol | biospider | 4-tert-Octylphenyl peg ether | biospider | Antarox A-200 | biospider | Ethanol, octylphenoxy- | biospider | Ethoxylated p-tert-octylphenol | biospider | Polyethylene glycol mono(p-tert-octylphenyl) ether | biospider | Polyethylene glycol monoether with p-tert-octylphenyl | biospider | Polyethylene glycol p-1,1,3,3-tetramethylbutylphenyl ether | biospider | Polyethylene glycol p-tert-octylphenyl ether | biospider |
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Predicted Properties | |
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Chemical Formula | C24H42O2 |
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IUPAC name | 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol |
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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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Isomeric SMILES | CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1 |
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Average Molecular Weight | 362.5891 |
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Monoisotopic Molecular Weight | 362.318480588 |
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Classification |
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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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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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 | n20D 1.4900 | DFC |
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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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Predicted GC-MS | Triton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-7975000000-518697415211b9cfbe61 | Spectrum | Predicted GC-MS | Triton X 100, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00y0-8954500000-b56aef0e81cf05ca791b | Spectrum | Predicted GC-MS | Triton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Triton X 100, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dj-0219000000-7b5d31de8f34ad114bf5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btj-3789000000-85e6ec92d79de80e2903 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-7920000000-0852181b7220d78408be | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0039000000-a41b4a4605171d74f61b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0196000000-c32f48ee3bae9bbf4516 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-1950000000-df316ded26e3e05735de | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p9-1196000000-89fd70ce3f620fab5b56 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5j-7492000000-15de63693bfb34ad641d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-3900000000-035e7a652b34f29ccffe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-a1ff3fc993337d4da646 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-0196000000-421fe9b14d87750e6258 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0900000000-2be3da1d53c9b789ea3e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777247 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38380 |
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CRC / DFC (Dictionary of Food Compounds) ID | KZK68-U:KZK68-U |
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EAFUS ID | 3643 |
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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 | rw1007491 |
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SuperScent ID | Not Available |
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Wikipedia ID | Triton_X-100 |
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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 | Flavor | Citations |
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bland |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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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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