| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:55 UTC |
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| Update date | 2019-11-26 03:02:06 UTC |
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| Primary ID | FDB008101 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl |
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| Description | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl, also known as Alpha-isovaleroxyisovaleric acid or α-isovaleroxyisovalerate, 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 small amount of articles have been published on R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl. |
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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 | C10H18O4 |
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| IUPAC name | 3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid |
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| InChI Identifier | InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) |
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| InChI Key | SOJFCTIYHPWXGZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)CC(=O)OC(C(C)C)C(O)=O |
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| Average Molecular Weight | 202.2475 |
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| Monoisotopic Molecular Weight | 202.120509064 |
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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 | - Methyl-branched fatty acid
- Fatty acid ester
- Branched fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid
- 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 | 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 | 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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| Predicted GC-MS | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0k9f-9300000000-54724501c89bebe0652c | Spectrum | | Predicted GC-MS | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052r-9210000000-e8de0e1bb0e994365216 | Spectrum | | Predicted GC-MS | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl, 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 | splash10-0udr-6960000000-e70cadbfcc003a566fef | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052o-9300000000-a3f6d9dec6a482c67d7c | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-e318bf9037b995242cc6 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-4790000000-3e83e56ee5693f8682f8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-1000-8910000000-f8f2a62265dfe798cd65 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kn9-9200000000-cfec3f9dad5c15c00f06 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-2960000000-7049b0c6ee9191736b0d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-6900000000-ef1dc5e7715ffb65b63f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-c65afeccd8313ff87c07 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0k9i-9620000000-c0126027e1380169325c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pb9-9200000000-260c1bfde73e70a72771 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-c8a2dc9af3c5391165f9 | 2021-09-22 | 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 | 22922043 |
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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 | HMDB31510 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DBZ35-U:DBZ38-X |
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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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