| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:47:25 UTC |
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| Update Date | 2016-11-09 01:14:29 UTC |
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| Accession Number | CHEM011962 |
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| Identification |
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| Common Name | 2-Propenoic acid, 2-(hydroxymethyl)-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-Hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoic acid | Generator | | PETA | MeSH | | Penta-erythritol triacrylate | MeSH | | Pentaerythritol triacrylate | MeSH | | Pentaerythrityl triacrylate | MeSH | | Tetramethylolmethane triacrylate | MeSH | | Pentaerythritol triacrylic acid | Generator |
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| Chemical Formula | C14H18O7 |
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| Average Molecular Mass | 298.291 g/mol |
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| Monoisotopic Mass | 298.105 g/mol |
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| CAS Registry Number | 3524-68-3 |
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| IUPAC Name | 3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl prop-2-enoate |
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| Traditional Name | pentaerythrityl triacrylate |
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| SMILES | OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C |
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| InChI Identifier | InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2 |
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| InChI Key | HVVWZTWDBSEWIH-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 | - Tricarboxylic acid or derivatives
- Acrylic acid ester
- Acrylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9030000000-c9f3d7a1a05e136bab63 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-055b-2090000000-c954ae4e31471608e215 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5190000000-3aa6a80803ed06a48c56 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9870000000-fc722a054269ef12f2ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-5090000000-b04afc0999374c039c8d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uk9-9160000000-839cdb40a94401abf1fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9010000000-33b83b321991827e8b34 | 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 | HMDB0256254 |
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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 | 17977 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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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