| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:37 UTC |
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| Update date | 2019-11-26 03:01:39 UTC |
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| Primary ID | FDB007449 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Hydroxy-3-methylbutanoic acid ethyl ester |
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| Description | 2-hydroxy-3-methylbutanoic acid ethyl ester, also known as butyric acid, 2-hydroxy-3-methyl-, ethyl ester or ethyl 2-hydroxy-3-methylbutanoate, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-hydroxy-3-methylbutanoic acid ethyl ester is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxy-3-methylbutanoic acid ethyl ester can be found in bilberry, which makes 2-hydroxy-3-methylbutanoic acid ethyl ester a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C7H14O3 |
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| IUPAC name | ethyl 2-hydroxy-3-methylbutanoate |
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| InChI Identifier | InChI=1S/C7H14O3/c1-4-10-7(9)6(8)5(2)3/h5-6,8H,4H2,1-3H3 |
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| InChI Key | IZRVEUZYBVGCFC-UHFFFAOYSA-N |
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| Isomeric SMILES | CCOC(=O)C(O)C(C)C |
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| Average Molecular Weight | 146.1843 |
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| Monoisotopic Molecular Weight | 146.094294314 |
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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
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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 | 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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| Predicted GC-MS | 2-Hydroxy-3-methylbutanoic acid ethyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9000000000-758b88f178881da1325a | Spectrum | | Predicted GC-MS | 2-Hydroxy-3-methylbutanoic acid ethyl ester, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9700000000-827896d9063f78053cdf | Spectrum | | Predicted GC-MS | 2-Hydroxy-3-methylbutanoic acid ethyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Hydroxy-3-methylbutanoic acid ethyl ester, 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 | splash10-0002-2900000000-fe0008f310bae14bf859 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0005-9200000000-cef4feb543b20bbb416d | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9000000000-c600deb5779a6c477b93 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9700000000-f41001d0fa01ddfa33e9 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9200000000-593f7d39a8eb61924077 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fs-9000000000-457416d5b64dc2dfcf4c | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2900000000-0e3e2fc93ced4eaad704 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-9000000000-90eca02bf6ee993a042e | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abd-9000000000-8d9bdfd791bcedb98229 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-9300000000-8e1d59860df1f3587b7d | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-c77669f11b917e255d11 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-174016be00a6ebc6182e | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | 2-HYDROXY-3-METHYLBUTANOIC-ACID-ETHYL-ESTER |
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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 | 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 | 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 | — 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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