| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:43 UTC |
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| Update date | 2015-07-21 06:41:21 UTC |
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| Primary ID | FDB019988 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Diethylhexyl adipate |
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| Description | Diethylhexyl adipate, also known as dioctyl adipate or BEHA, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Diethylhexyl adipate. |
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| CAS Number | 103-23-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C22H42O4 |
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| IUPAC name | 1,6-bis(2-ethylhexyl) hexanedioate |
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| InChI Identifier | InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 |
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| InChI Key | SAOKZLXYCUGLFA-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC |
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| Average Molecular Weight | 370.5665 |
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| Monoisotopic Molecular Weight | 370.308309832 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- 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 | |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-00fr-1945000000-cc312ed1f7d3b6214b1c | Spectrum | | GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-0adi-8920000000-303185c662d6b7d184b4 | Spectrum | | GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-06vl-9700000000-a1893b9ef5a3a647a25a | Spectrum | | GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-00fr-1945000000-cc312ed1f7d3b6214b1c | Spectrum | | GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-0adi-8920000000-303185c662d6b7d184b4 | Spectrum | | GC-MS | Diethylhexyl adipate, non-derivatized, GC-MS Spectrum | splash10-06vl-9700000000-a1893b9ef5a3a647a25a | Spectrum | | Predicted GC-MS | Diethylhexyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08fs-9642000000-40c38cf97ee1f1a1b5d9 | Spectrum | | Predicted GC-MS | Diethylhexyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-1928000000-198268d917169e5480d2 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-5921000000-369f893d83bfd0827a56 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-9500000000-e726642ac9b032e22361 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-0469000000-072847ae331b4873e960 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-07g0-1963000000-e82858fd73c3ac193552 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-9820000000-a4fc6f575c076a3ca88e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-62bd060401fb712372a8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066s-6769000000-717ac06f4e40b10a44a9 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900000000-6010a8d5445feae47f47 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-2429000000-50d7967c076d187a6799 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-2921000000-1b9a96fa3b0e4e255620 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-9400000000-e93a0cc4b67e9d932196 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 7358 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C14240 |
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| Pubchem Compound ID | 7641 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB40270 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DFV47-H:MHM26-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Bis(2-ethylhexyl)_adipate |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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