| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:58:46 UTC |
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| Update Date | 2016-11-09 01:14:37 UTC |
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| Accession Number | CHEM012611 |
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| Identification |
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| Common Name | Poly(oxy(methyl-1,2-ethanediyl)), alpha,alpha',alpha''-1,2,3-propanetriyltris(omega-((1-oxo-2-propen-1-yl)oxy)- |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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| 3-({1,3-bis[3-(prop-2-enoyloxy)propoxy]propan-2-yl}oxy)propyl prop-2-enoic acid | Generator |
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| Chemical Formula | C21H32O9 |
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| Average Molecular Mass | 428.478 g/mol |
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| Monoisotopic Mass | 428.205 g/mol |
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| CAS Registry Number | 52408-84-1 |
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| IUPAC Name | 3-({1,3-bis[3-(prop-2-enoyloxy)propoxy]propan-2-yl}oxy)propyl prop-2-enoate |
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| Traditional Name | 3-({1,3-bis[3-(prop-2-enoyloxy)propoxy]propan-2-yl}oxy)propyl prop-2-enoate |
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| SMILES | C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)OCCCOC(=O)C=C |
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| InChI Identifier | InChI=1S/C21H32O9/c1-4-19(22)28-13-7-10-25-16-18(27-12-9-15-30-21(24)6-3)17-26-11-8-14-29-20(23)5-2/h4-6,18H,1-3,7-17H2 |
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| InChI Key | DMQYPVOQAARSNF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Trialkylglycerol
- Tricarboxylic acid or derivatives
- Glycerol ether
- Glycerolipid
- Acrylic acid ester
- Acrylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Dialkyl ether
- Ether
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-056r-5138900000-44b5a8b5563b88a5d360 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9266000000-9f7309c57b763891bb73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-5239000000-3d675f5b45efa3024cd4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fi0-9117600000-79d892f46eeff64502d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-9014000000-62d86abc12556620c8bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0umi-9231000000-fe3c6b489a285803b37a | 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 | Not Available |
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| FooDB ID | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 93276 |
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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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