Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:52 UTC |
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Update date | 2019-11-26 03:05:38 UTC |
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Primary ID | FDB011870 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-2-Methylbutanoic acid |
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Description | (S)-2-Methylbutanoic acid, also known as (S)-a-methylbutanoate, 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. Based on a literature review a small amount of articles have been published on (S)-2-Methylbutanoic acid. |
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CAS Number | 1730-91-2 |
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Structure | |
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Synonyms | Synonym | Source |
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(S)-alpha-Methylbutanoic acid | ChEBI | (S)-a-Methylbutanoate | Generator | (S)-a-Methylbutanoic acid | Generator | (S)-alpha-Methylbutanoate | Generator | (S)-Α-methylbutanoate | Generator | (S)-Α-methylbutanoic acid | Generator | (S)-2-Methylbutanoate | Generator | (+)-(S)-2-Methylbutanoic acid | HMDB | (+)-2-Methylbutanoic acid | HMDB | (+)-2-Methylbutyric acid | HMDB | (+)-alpha-Methylbutyric acid | HMDB | (2S)-2-Methylbutanoic acid | HMDB | (S)-(+)-2-Methylbutyric acid | HMDB | (S)-2-Methylbutyric acid | HMDB | 2-Methyl-(2S)-butanoic acid | HMDB | 2-Methyl-(S)-butanoic acid | HMDB | Butyric acid, 2-methyl-, (S)- (8ci) | HMDB | Butyric acid, 2-methyl-, L- (6ci) | HMDB | S-(+)-2-Methylbutanoic acid | HMDB | (S)-2-Methylbutanoic acid | ChEBI | (S)-2-Methylbutyrate | Generator | (S)-α-methylbutanoate | Generator | (S)-α-methylbutanoic acid | Generator | Butanoic acid, 2-methyl-, (2S)- | manual | Butanoic acid, 2-methyl-, (S)- | manual | Butyric acid, 2-methyl-, (S)- (8CI) | manual | Butyric acid, 2-methyl-, L- (6CI) | manual |
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Predicted Properties | |
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Chemical Formula | C5H10O2 |
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IUPAC name | (2S)-2-methylbutanoic acid |
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InChI Identifier | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 |
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InChI Key | WLAMNBDJUVNPJU-BYPYZUCNSA-N |
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Isomeric SMILES | CC[C@H](C)C(O)=O |
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Average Molecular Weight | 102.1317 |
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Monoisotopic Molecular Weight | 102.068079564 |
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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 | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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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 | C 58.80%; H 9.87%; O 31.33% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp15 76-78° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 1.18 | HANSCH,C ET AL. (1995) |
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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 | (S)-2-Methylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9000000000-79d087e0de5177254e25 | Spectrum | Predicted GC-MS | (S)-2-Methylbutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05dr-9200000000-d03c368f82e8aafbbf2e | Spectrum | Predicted GC-MS | (S)-2-Methylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (S)-2-Methylbutanoic 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 | splash10-0udi-8900000000-5805fdbaf903d5c4fd44 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-2c0ab483ea6c382d58eb | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-4194aff1e660af5a6473 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-f75d538fe0cfd19adf2b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9600000000-fa809749116e6af5c680 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-dd705ef710503eacd311 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zg0-9500000000-ebceed22ebf0c3f30cbf | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-ee8b144eb008ebfb745c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-b0c600bc4b289c4f5f6d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-4c159e60dacc58e6ba98 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-3de63f631f358f44d663 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-49980d35bd5bcf94041b | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 395556 |
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ChEMBL ID | CHEMBL1162482 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 448893 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 38655 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33742 |
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CRC / DFC (Dictionary of Food Compounds) ID | DCL63-Q:HBJ26-I |
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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 | SMB |
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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 | |
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