Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:58 UTC |
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Update date | 2019-11-26 03:02:16 UTC |
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Primary ID | FDB008203 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 2-Methylpentanoic acid |
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Description | 2-Methylpentanoic acid is a member of the class of compounds known as methyl-branched fatty acids. Methyl-branched fatty acids are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Thus, 2-methyl valeric acid is considered to be a fatty acid lipid molecule. 2-methyl valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-Methylpentanoic acid is a cheese and sour tasting compound found in pepper (spice), which makes 2-methylpentanoic acid a potential biomarker for the consumption of this food product. Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor . |
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CAS Number | 97-61-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H12O2 |
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IUPAC name | 2-methylpentanoic acid |
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InChI Identifier | InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
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InChI Key | OVBFMEVBMNZIBR-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(C)C(O)=O |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
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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 acids and conjugates |
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Direct Parent | Methyl-branched fatty acids |
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Alternative Parents | |
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Substituents | - Methyl-branched fatty acid
- Monocarboxylic acid or derivatives
- 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 | |
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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: Industrial application: |
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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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GC-MS | 2-Methylpentanoic acid, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-2befc58fc5f43a0d13c2 | Spectrum | GC-MS | 2-Methylpentanoic acid, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-2befc58fc5f43a0d13c2 | Spectrum | Predicted GC-MS | 2-Methylpentanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9100000000-aad0d32a3f29d3e5bd42 | Spectrum | Predicted GC-MS | 2-Methylpentanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9200000000-2ae4b8cbd71c1da0e661 | Spectrum | Predicted GC-MS | 2-Methylpentanoic acid, 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 | splash10-014i-9800000000-e1d2389dce6a911366a6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9100000000-76013c5d58d68d05fc9e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-4fef8f2befac4d518537 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1900000000-5cface7a9aa19e123bcc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-9500000000-76fcd77e1d3b1874e65c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-5e664872f3a0e817e17a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-5900000000-4baa39d6e406953af764 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2900000000-a6a840c9a64c9047391f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-61ed0228aa652a4afe17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-9000000000-0255bd2d588d736326f8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-93c1c72b730b54aaa3bb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-c7f4b10843b872e4cb86 | 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 | 7341 |
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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 | DDM72-E:DDM72-E |
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EAFUS ID | 2560 |
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Dr. Duke ID | 2-METHYL-PENTANOIC-ACID |
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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 | rw1033021 |
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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 | |
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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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