| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:40 UTC |
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| Update date | 2019-11-26 03:18:03 UTC |
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| Primary ID | FDB019917 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate |
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| Description | 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate 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. 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate has been detected, but not quantified in, herbs and spices. This could make 3-methylbutyl 3-hydroxy-2-methylidenebutanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate. |
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| CAS Number | 80758-72-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H18O3 |
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| IUPAC name | 3-methylbutyl 3-hydroxy-2-methylidenebutanoate |
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| InChI Identifier | InChI=1S/C10H18O3/c1-7(2)5-6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3 |
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| InChI Key | URBTVTZTLQVLCO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)CCOC(=O)C(=C)C(C)O |
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| Average Molecular Weight | 186.2481 |
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| Monoisotopic Molecular Weight | 186.125594442 |
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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 acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate 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 | Route of exposure: Source: Biological location: |
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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 | 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006w-9000000000-2d8aa32f0aee73861028 | Spectrum | | Predicted GC-MS | 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9310000000-dff46ec742a31ca355e4 | Spectrum | | Predicted GC-MS | 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate, 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 | splash10-014r-3900000000-46e7503ba08f7efc1a2e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9200000000-bd0d433d801577b2f97b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pir-9000000000-036a4301b11aa4a0c3a6 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-7d05421ff2a5235e105e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ba-9500000000-7a457f653a43a494bc34 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-9000000000-f6285fe8154838b4bc92 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9300000000-67c32606ebfd9d9bf3c8 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-007k-9000000000-2ef4574d78a4f7cb2db0 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aba-9000000000-a5794991aa881f83c693 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-5900000000-d956e6eb789750fc15da | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00rl-9200000000-16342c389986d90a412a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-3149e6ba364d6caea820 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 479563 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 551273 |
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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 | HMDB40205 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MFX40-F:MFX52-K |
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| EAFUS ID | Not Available |
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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 | 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 | |
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