Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:14 UTC |
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Update date | 2019-11-26 03:17:18 UTC |
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Primary ID | FDB019247 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isopropyl butyrate |
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Description | Isopropyl butyrate 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 Isopropyl butyrate. |
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CAS Number | 638-11-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H14O2 |
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IUPAC name | propan-2-yl butanoate |
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InChI Identifier | InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 |
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InChI Key | FFOPEPMHKILNIT-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OC(C)C |
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Average Molecular Weight | 130.1849 |
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Monoisotopic Molecular Weight | 130.099379692 |
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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
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-b1225eb54077c992b141 | Spectrum | GC-MS | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0076-9000000000-724f87ca3dc7590d6469 | Spectrum | GC-MS | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-6cf9a61263b7ec9813f9 | Spectrum | GC-MS | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-b1225eb54077c992b141 | Spectrum | GC-MS | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0076-9000000000-724f87ca3dc7590d6469 | Spectrum | GC-MS | Isopropyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-6cf9a61263b7ec9813f9 | Spectrum | Predicted GC-MS | Isopropyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-b65b885d4857e8056cd6 | Spectrum | Predicted GC-MS | Isopropyl butyrate, 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 | splash10-0089-9700000000-2943a605eb3b3fce2f05 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-022c-9000000000-793a47b7d49a3b643aef | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a0c621aa932712676adf | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5900000000-3701171185b724b38a5e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9200000000-106651cb9165902f14a9 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-498673646fa305162c21 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00du-9000000000-7cd4cdcb60f164033c72 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-b59eddf36d1a53c82360 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-1f20620f0e77d4109503 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9100000000-09a7c4acf71580ee0bc1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-9000000000-96328ebb3589ab52fa90 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-b7449696540a58231251 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55130 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61184 |
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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 | HMDB39619 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCX15-D:LVV08-O |
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EAFUS ID | 1913 |
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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 | 638-11-9 |
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GoodScent ID | rw1034021 |
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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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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 | |
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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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