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 | 2019-11-26 03:18:11 UTC |
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Primary ID | FDB019969 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isobutyl isobutyrate |
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Description | Isobutyl isobutyrate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isobutyl isobutyrate is a grape skin, pineapple, and tropical tasting compound. Isobutyl isobutyrate has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, roman camomiles (Chamaemelum nobile), and sweet bays (Laurus nobilis). This could make isobutyl isobutyrate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isobutyl isobutyrate. |
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CAS Number | 97-85-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Isobutyl isobutyric acid | Generator | 2-Methyl-1-propyl 2-methylpropanoate | HMDB | 2-Methylpropyl 2-methylpropionate | HMDB | 2-Methylpropyl isobutyrate | HMDB | FEMA 2189 | HMDB | Isobutyl 2-methylpropanoate | HMDB | Isobutyl ester OF 2-methylpropanoic acid | HMDB | Isobutyl isobutanoate | HMDB | Isobutyl isobutyrate | HMDB | Isobutylester kyseliny isomaselne | HMDB | Isobutyric acid, isobutyl ester | HMDB | Propanoic acid, 2-methyl-, 2-methylpropyl ester | HMDB | 2-Methylpropyl 2-methylpropionic acid | Generator | 2-Methylpropyl 2-methylpropanoate | biospider | Isobutyl ester of 2-methylpropanoic acid | biospider | Isobutyl isobutyrate [UN2528] [Flammable liquid] | biospider |
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Predicted Properties | |
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Chemical Formula | C8H16O2 |
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IUPAC name | 2-methylpropyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
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InChI Key | RXGUIWHIADMCFC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)COC(=O)C(C)C |
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Average Molecular Weight | 144.2114 |
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Monoisotopic Molecular Weight | 144.115029756 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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: Biological location: Source: |
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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 66.63%; H 11.18%; O 22.19% | DFC |
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Melting Point | Mp -81° | DFC |
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Boiling Point | Bp 147-148° | DFC |
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Experimental Water Solubility | 1 mg/mL at 20 oC | FLICK,EW (1991) |
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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 1.3980 | 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 | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-fb563351fb63b4833e24 | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-05fu-9000000000-5808ba7a72e3f14794fd | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-074030ed9e891a78b12d | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-cc0e2f654a9c0d39e1ad | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-fb563351fb63b4833e24 | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-05fu-9000000000-5808ba7a72e3f14794fd | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-00di-9000000000-074030ed9e891a78b12d | Spectrum | GC-MS | Isobutyl isobutyrate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-cc0e2f654a9c0d39e1ad | Spectrum | Predicted GC-MS | Isobutyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0596-9000000000-03b197bc2c2ed4b44c64 | Spectrum | Predicted GC-MS | Isobutyl isobutyrate, 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 | splash10-052b-9600000000-730896e3131a90d2ee16 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-bde9bfffc19ea267c931 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-efb977f0b56e97d23592 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-3900000000-878740376f9065e57a98 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-9300000000-1f2b6b9c863b0d9a4a5d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-9000000000-c7400c1ac784b6337d52 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-91a6d7eda80533c9e0fe | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-9300000000-a62b956a68fdf6326ad2 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-e5ca3aa37766d93a9ea5 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0596-9000000000-d2446a05a51c544086f8 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0596-9000000000-ec5e12fbef2cce4b882e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6b82393cb0e4fb319fe7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7073 |
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ChEMBL ID | CHEMBL3188433 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7351 |
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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 | HMDB40252 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVK55-C:MHD03-O |
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EAFUS ID | 1872 |
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Dr. Duke ID | 2-METHYL-PROPYL-2-METHYL-PROPIONATE|ISOBUTYL-ISOBUTYRATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035117 |
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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 | rw1007601 |
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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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pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| grape skin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- 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 | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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