| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:54:42 UTC |
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| Update Date | 2016-11-09 01:22:55 UTC |
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| Accession Number | CHEM043441 |
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| Identification |
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| Common Name | 2,2′-[(1,1,3-trimethylpropane-1,3-diyl)bis(oxy)]bis[4,4,6-trimethyl-1,3,2-dioxa- borinane] |
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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 | Not Available |
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| Chemical Formula | C18H36B2O6 |
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| Average Molecular Mass | 370.100 g/mol |
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| Monoisotopic Mass | 370.270 g/mol |
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| CAS Registry Number | 100-89-0 |
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| IUPAC Name | 4,4,6-trimethyl-2-({4-methyl-4-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]pentan-2-yl}oxy)-1,3,2-dioxaborinane |
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| Traditional Name | 4,4,6-trimethyl-2-({4-methyl-4-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]pentan-2-yl}oxy)-1,3,2-dioxaborinane |
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| SMILES | CC(CC(C)(C)OB1OC(C)CC(C)(C)O1)OB1OC(C)CC(C)(C)O1 |
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| InChI Identifier | InChI=1S/C18H36B2O6/c1-13-10-16(4,5)24-19(21-13)22-14(2)11-17(6,7)25-20-23-15(3)12-18(8,9)26-20/h13-15H,10-12H2,1-9H3 |
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| InChI Key | QXMQBCRKITYLGR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organic oxoanionic compounds |
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| Sub Class | Not Available |
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| Direct Parent | Organic oxoanionic compounds |
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| Alternative Parents | |
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| Substituents | - Organic borate
- Oxacycle
- Organic metalloid salt
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-004i-6091000000-fc69d1c7bf7bb21700ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-9100000000-81354184dd0f527331b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001r-9210000000-95e5dd40b8943600284f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0492000000-43001c8c17cce2fde494 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016u-2970000000-6d494e49c4185e451619 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3922000000-5fbee45d1baaa264ba3c | 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 | 94738 |
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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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