| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:06:30 UTC |
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| Update Date | 2016-11-09 01:14:01 UTC |
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| Accession Number | CHEM009517 |
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| Identification |
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| Common Name | 1,3-Benzenedicarboxylic acid, bis[[4-[(ethenyloxy)methyl] cyclohexyl] methyl] ester |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| 1,3-Bis({4-[(ethenyloxy)methyl]cyclohexyl}methyl) benzene-1,3-dicarboxylic acid | Generator |
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| Chemical Formula | C28H38O6 |
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| Average Molecular Mass | 470.606 g/mol |
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| Monoisotopic Mass | 470.267 g/mol |
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| CAS Registry Number | 119581-93-0 |
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| IUPAC Name | 1,3-bis({4-[(ethenyloxy)methyl]cyclohexyl}methyl) benzene-1,3-dicarboxylate |
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| Traditional Name | 1,3-bis({4-[(ethenyloxy)methyl]cyclohexyl}methyl) benzene-1,3-dicarboxylate |
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| SMILES | C=COCC1CCC(COC(=O)C2=CC(=CC=C2)C(=O)OCC2CCC(COC=C)CC2)CC1 |
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| InChI Identifier | InChI=1S/C28H38O6/c1-3-31-17-21-8-12-23(13-9-21)19-33-27(29)25-6-5-7-26(16-25)28(30)34-20-24-14-10-22(11-15-24)18-32-4-2/h3-7,16,21-24H,1-2,8-15,17-20H2 |
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| InChI Key | AEIRDZABQGATLB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | m-Phthalate esters |
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| Alternative Parents | |
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| Substituents | - Meta-phthalic acid ester
- Meta_phthalic_acid
- Benzoate ester
- Benzoyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-0uk9-0912800000-fc24bbec387ec0dda346 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-2912100000-b991b64d93a37dc390eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-4951000000-6cb98a2ad472556fc274 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0121900000-b02866c248823842193e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2987800000-583f05d0784bfc59401a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02fx-9561100000-3a9dff76b04687281889 | 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 | 4416264 |
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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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