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 | FDB019246 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Propyl butyrate |
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Description | Propyl 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 significant number of articles have been published on Propyl butyrate. |
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CAS Number | 105-66-8 |
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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 | propyl butanoate |
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InChI Identifier | InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3 |
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InChI Key | HUAZGNHGCJGYNP-UHFFFAOYSA-N |
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Isomeric SMILES | CCCOC(=O)CCC |
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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 | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0076-9000000000-e720d1b1a41e521965bf | Spectrum | GC-MS | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-d427ef5d780cc2d54eac | Spectrum | GC-MS | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-30a3292ce66cabc986f6 | Spectrum | GC-MS | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0076-9000000000-e720d1b1a41e521965bf | Spectrum | GC-MS | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-006x-9000000000-d427ef5d780cc2d54eac | Spectrum | GC-MS | Propyl butyrate, non-derivatized, GC-MS Spectrum | splash10-00du-9000000000-30a3292ce66cabc986f6 | Spectrum | Predicted GC-MS | Propyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9100000000-f12d07aeced3edb1c8a0 | Spectrum | Predicted GC-MS | Propyl 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 | splash10-001i-4900000000-16a68331834f2a037b6f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ec-9200000000-f8bb4265a33868a226dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-ef7a7ef6fb83c00aa94b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-9800000000-449fa7c7e15529fa8c82 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9100000000-df78dc6ce63f63c3a018 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-36b59ab4a96d09bab01c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-9000000000-3bfcfdbc6e06967783af | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-54f973e07e827647190e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-e577366bb9eec05d89f9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9100000000-ac2eb7a558674e4c6c87 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0670-9000000000-0b304c0942746f40ba09 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mo-9000000000-7f3b357f24f62aa0e63f | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7482 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7770 |
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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 | HMDB39618 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCX15-D:LVV07-N |
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EAFUS ID | 3194 |
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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 | 105-66-8 |
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GoodScent ID | rw1009231 |
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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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