Record Information |
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Version | 1.0 |
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Creation date | 2011-03-30 21:42:09 UTC |
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Update date | 2015-07-21 06:55:55 UTC |
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Primary ID | FDB021768 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Bis(1-methylethyl) hexanedioate |
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Description | Bis(1-methylethyl) hexanedioate 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 small amount of articles have been published on Bis(1-methylethyl) hexanedioate. |
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CAS Number | 6938-94-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Bis(1-methylethyl) hexanedioic acid | Generator | Diisopropyl ester | HMDB | Hexanedioic acid, 9ci | HMDB | Adipic acid diisopropyl ester | MeSH | Bis(1-methylethyl) hexanedioate | db_source | Diisopropyl adipate | db_source | Hexanedioic acid, 9CI; Diisopropyl ester | db_source |
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Predicted Properties | |
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Chemical Formula | C12H22O4 |
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IUPAC name | 1,6-bis(propan-2-yl) hexanedioate |
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InChI Identifier | InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3 |
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InChI Key | ZDQWESQEGGJUCH-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)OC(=O)CCCCC(=O)OC(C)C |
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Average Molecular Weight | 230.304 |
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Monoisotopic Molecular Weight | 230.151809188 |
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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 - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 62.58%; H 9.63%; O 27.79% | DFC |
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Melting Point | Mp -1° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | n20D 1.4247 | DFC |
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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 | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-004l-8900000000-1203c50a00ac4df4e6fd | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-0089-0970000000-609857f7f208ed31e644 | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-0fb9-3900000000-0301cb1f7aa767a05574 | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-004i-5900000000-94c538c8026f18458559 | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-004l-8900000000-1203c50a00ac4df4e6fd | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-0089-0970000000-609857f7f208ed31e644 | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-0fb9-3900000000-0301cb1f7aa767a05574 | Spectrum | GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrum | splash10-004i-5900000000-94c538c8026f18458559 | Spectrum | Predicted GC-MS | Bis(1-methylethyl) hexanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9600000000-674067c1a9c6b6efc93d | Spectrum | Predicted GC-MS | Bis(1-methylethyl) hexanedioate, 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 | splash10-001i-3890000000-e55c81e9c8cdf9e9e498 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-8910000000-ad8ddfd73e248747183c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9100000000-087eda75e620c9a9ff58 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-4290000000-3feefd560b61c2d25f9d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9220000000-ef572690a71dd027a695 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-1bbc69f99ccbd64fa982 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-0890000000-353cdfbc3c2c7b18b83f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0690-3920000000-03e80542f6525d74013d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9800000000-63eb9a9c52269287cf87 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001a-1930000000-9995a9a48463910ac50e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1900000000-e89c70214d2c1878da3a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-d82fe681dcd8886de361 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21853 |
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ChEMBL ID | CHEMBL3184058 |
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KEGG Compound ID | C14523 |
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Pubchem Compound ID | 23368 |
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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 | HMDB41613 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFV47-H:HOD54-Y |
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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 | rw1299391 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| estery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fatty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sour |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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