| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:05:54 UTC |
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| Update Date | 2016-11-09 01:14:42 UTC |
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| Accession Number | CHEM013002 |
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| Identification |
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| Common Name | 2-Propenoic acid, 2-[[3-hydroxy-2,2-bis[[(1-oxo-2-propenyl)oxy]methyl]propoxy]methyl]-2-[[(1-oxo-2-propenyl)oxy]methyl]-1,3-propanediyl ester |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 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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| 3-{3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propoxy}-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoic acid | Generator | | Dipentaerythritol pentaacrylic acid | Generator |
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| Chemical Formula | C25H32O12 |
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| Average Molecular Mass | 524.519 g/mol |
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| Monoisotopic Mass | 524.189 g/mol |
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| CAS Registry Number | 60506-81-2 |
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| IUPAC Name | 3-{3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propoxy}-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoate |
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| Traditional Name | 3-{3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propoxy}-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoate |
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| SMILES | OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
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| InChI Identifier | InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2 |
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| InChI Key | INXWLSDYDXPENO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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| Direct Parent | Pentacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentacarboxylic acid or derivatives
- Acrylic acid ester
- Acrylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Dialkyl ether
- Ether
- Alcohol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | splash10-0pdi-3071980000-f6a167da791b5ccb80c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-5053920000-d18486d3448bb8e50fca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a59-3395500000-9c1c3148aab3043fb5bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fk9-7020490000-3e2ce3a80e60f428458b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-8030920000-55edc67f49291e31574c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9020400000-f1e3cb01c4797cf6c8a5 | 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 | 108956 |
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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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