| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:57 UTC |
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| Update date | 2025-11-18 22:53:58 UTC |
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| Primary ID | FDB003805 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Methyl-beta-hydroxyhexanoate |
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| Description | Methyl (±)-3-hydroxyhexanoate, also known as methyl-b-hydroxyhexanoic acid or fema 3508, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Methyl (±)-3-hydroxyhexanoate is found, on average, in the highest concentration within pineapples (Ananas comosus). This could make methyl (±)-3-hydroxyhexanoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl (±)-3-hydroxyhexanoate. |
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| CAS Number | 21188-58-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Methyl (±)-3-hydroxyhexanoic acid | Generator | | FEMA 3508 | HMDB | | Hexanoic acid, 3-hydroxy-, methyl ester | HMDB | | Methyl 3-hydroxycaproate | HMDB | | Methyl 3-hydroxyhexanoate | HMDB | | Methyl 3-hydroxyhexanoic acid | HMDB | | Methyl-b-hydroxyhexanoate | HMDB | | Methyl-b-hydroxyhexanoic acid | HMDB | | Methyl-beta-hydroxyhexanoic acid | HMDB | | Methyl-β-hydroxyhexanoate | HMDB | | Methyl-β-hydroxyhexanoic acid | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C7H14O3 |
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| IUPAC name | methyl 3-hydroxyhexanoate |
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| InChI Identifier | InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
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| InChI Key | ACCRBMDJCPPJDX-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCC(O)CC(=O)OC |
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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 beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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| Direct Parent | Beta hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Fatty acid ester
- Fatty acid methyl ester
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 | Source: Biological location: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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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 | Not Available | |
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| Melting Point | Not Available | |
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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 | Not Available | |
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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 | Methyl-beta-hydroxyhexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9100000000-76ce6b24ff6c91c1b118 | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxyhexanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009f-9400000000-e0559745335a70b91aa8 | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxyhexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Methyl-beta-hydroxyhexanoate, 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 | splash10-002b-3900000000-638451cc2f9adccc74e2 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00mk-9600000000-f78c507102fb2592b5b6 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-4cc7deef173d62a94605 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2900000000-36828f7c5bd2b027303b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01vk-9700000000-14c3c73162b281952bc4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-d8a6d6569dd1f366079a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0avj-9200000000-36745011f80d48b7e799 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-534ff809617191d0575a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-a61fae1aab19796290ea | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-4900000000-1fa615ba849c2b95e974 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-9200000000-cbc89d9297e003b93cb7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-1b4e0b4165b7a7f81e9b | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 453451 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 519845 |
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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 | HMDB0039407 |
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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 | METHYL-BETA-HYDROXYHEXANOATE |
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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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| 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 | 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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