| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:05:57 UTC |
|---|
| Update date | 2019-11-26 02:59:36 UTC |
|---|
| Primary ID | FDB003805 |
|---|
| Secondary Accession Numbers | |
|---|
| Chemical Information |
|---|
| FooDB Name | Methyl-beta-hydroxyhexanoate |
|---|
| 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. |
|---|
| CAS Number | 21188-58-9 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 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 |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C7H14O3 |
|---|
| IUPAC name | methyl 3-hydroxyhexanoate |
|---|
| InChI Identifier | InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
|---|
| InChI Key | ACCRBMDJCPPJDX-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCCC(O)CC(=O)OC |
|---|
| Average Molecular Weight | 146.1843 |
|---|
| Monoisotopic Molecular Weight | 146.094294314 |
|---|
| Classification |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Hydroxy acids and derivatives |
|---|
| Sub Class | Beta hydroxy acids and derivatives |
|---|
| Direct Parent | Beta hydroxy acids and derivatives |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Source: Biological location: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| 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 |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | METHYL-BETA-HYDROXYHEXANOATE |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
|---|
