| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:23:43 UTC |
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| Update Date | 2016-11-09 01:23:21 UTC |
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| Accession Number | CHEM045526 |
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| Identification |
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| Common Name | propane-1,2,3-triyl 3,5,5-trimethylhexanoate |
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| Class | Small Molecule |
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| Description | Not Available |
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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[(3,5,5-trimethylhexanoyl)oxy]propan-2-yl 3,5,5-trimethylhexanoic acid | Generator |
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| Chemical Formula | C30H56O6 |
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| Average Molecular Mass | 512.772 g/mol |
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| Monoisotopic Mass | 512.408 g/mol |
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| CAS Registry Number | 56554-53-1 |
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| IUPAC Name | 1,3-bis[(3,5,5-trimethylhexanoyl)oxy]propan-2-yl 3,5,5-trimethylhexanoate |
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| Traditional Name | 1,3-bis[(3,5,5-trimethylhexanoyl)oxy]propan-2-yl 3,5,5-trimethylhexanoate |
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| SMILES | CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C |
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| InChI Identifier | InChI=1S/C30H56O6/c1-21(16-28(4,5)6)13-25(31)34-19-24(36-27(33)15-23(3)18-30(10,11)12)20-35-26(32)14-22(2)17-29(7,8)9/h21-24H,13-20H2,1-12H3 |
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| InChI Key | QNESDXMHQYMNGD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Glycerolipids |
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| Sub Class | Triradylcglycerols |
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| Direct Parent | Triacylglycerols |
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| Alternative Parents | |
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| Substituents | - Triacyl-sn-glycerol
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Carboxylic acid derivative
- 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 | splash10-0bta-2609450000-daa8ae01ff9dfffe5002 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-8925300000-e1377f01aa00e53f709c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9313200000-f0ba7e0f7a7da288c8f6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0nmr-0904030000-c9d4047d0fcd6fa0fb5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-0901000000-1f60c95ad807940fc5a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0900000000-add26c689b188a150d32 | 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 | 92447 |
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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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