Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:23:08 UTC |
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Update Date | 2016-10-28 10:03:10 UTC |
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Accession Number | CHEM007246 |
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Identification |
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Common Name | POLYSORBATE 65 |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - Cosmetic Chemicals
- EAFUS Chemicals
- FooDB Chemicals
- HPV EPA Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoic acid | Generator | 20, Polysorbate | MeSH | 85, Tween | MeSH | Derivatives, sorbitan | MeSH | PSML | MeSH | Polysorbate 80 | MeSH | Tween 81 | MeSH | 80, Tween | MeSH | 81, Tween | MeSH | Monolaurate, polyoxyethylene sorbitan | MeSH | Tween 60 | MeSH | Tween 85 | MeSH | Tweens | MeSH | 20, Tween | MeSH | 60, Tween | MeSH | Polyoxyethylene sorbitan monolaurate | MeSH | Sorbitan derivatives | MeSH | Sorbitan monolaurate, polyoxyethylene | MeSH | 80, Polysorbate | MeSH | Tween 20 | MeSH | Tween 80 | MeSH | Polysorbate 20 | MeSH | Polysorbates | MeSH | Polysorbic acid 80 | Generator | Polysorbic acid 80 | Generator |
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Chemical Formula | C26H50O10 |
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Average Molecular Mass | 522.676 g/mol |
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Monoisotopic Mass | 522.340 g/mol |
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CAS Registry Number | 9005-71-4 |
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IUPAC Name | 2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate |
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Traditional Name | 2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate |
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SMILES | [H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO |
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InChI Identifier | InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1 |
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InChI Key | HMFKFHLTUCJZJO-HHVQYONYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Tetrahydrofuran
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0229-1846890000-835eddd801c179899cf5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06si-4963430000-b48bd16b4ca6a6f14b8e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-2432900000-56a56b6f4aea49e0a399 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-007k-1901220000-fe45c92207e2b6570ba6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003v-2932820000-615b9eda8ec0e48dd37c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dl-9400100000-4a3cf974a03c944bf2d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-4311190000-5111069fb09fdc4e40e9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6u-9844120000-2522c7224b0032585ad1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-9310000000-b2dbb4eb592a0a1d4124 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0l2b-0231920000-84bb37bdfb9f4033e91d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05rs-5930410000-5444cba1389d0fe8258b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-3930100000-96060fb2acd9dacca3f3 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0303581 |
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FooDB ID | FDB016185 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 28184610 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 86289077 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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