Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 04:54:29 UTC |
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Update Date | 2016-11-09 01:15:15 UTC |
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Accession Number | CHEM015582 |
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Identification |
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Common Name | 2-Propenoic acid, 2-[[2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]butoxy]methyl]-2-ethyl-1,3-propanediyl ester |
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Class | Small Molecule |
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Description | |
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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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Ditrimethylolpropane tetraacrylic acid | Generator | 2-({2,2-bis[(prop-2-enoyloxy)methyl]butoxy}methyl)-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoic acid | Generator |
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Chemical Formula | C24H34O9 |
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Average Molecular Mass | 466.527 g/mol |
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Monoisotopic Mass | 466.220 g/mol |
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CAS Registry Number | 94108-97-1 |
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IUPAC Name | 2-({2,2-bis[(prop-2-enoyloxy)methyl]butoxy}methyl)-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate |
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Traditional Name | 2-({2,2-bis[(prop-2-enoyloxy)methyl]butoxy}methyl)-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate |
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SMILES | CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
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InChI Identifier | InChI=1S/C24H34O9/c1-7-19(25)30-15-23(11-5,16-31-20(26)8-2)13-29-14-24(12-6,17-32-21(27)9-3)18-33-22(28)10-4/h7-10H,1-4,11-18H2,5-6H3 |
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InChI Key | XRMBQHTWUBGQDN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Acrylic acid ester
- Acrylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | splash10-066s-4034900000-b1311381c19361e5b972 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9238200000-c7bd18259e46bdfecb31 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-7898000000-af48476bec11c9a9e78f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-6000900000-1c543983563c6eab2b25 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-9021200000-c5fe3938d3291d7e5795 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9110100000-fda0a4f190c8a71eec86 | 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 | 175585 |
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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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