Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:55 UTC |
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Update date | 2019-11-26 02:56:19 UTC |
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Primary ID | FDB001325 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl 3-methylbutanoate |
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Description | Methyl 3-methylbutanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 3-methylbutanoate. |
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CAS Number | 556-24-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Methyl 3-methylbutanoic acid | Generator | 3-Methyl-2-oxobutanoic acid | HMDB | 3-Methylbutanoic acid methyl ester | HMDB | Butanoic acid, 3-methyl-, methyl ester | HMDB | FEMA 2753 | HMDB | Isovaleric acid, methyl ester | HMDB | Methyl 3-methylbutyrate | HMDB | Methyl isopentanoate | HMDB | Methyl isovalerate | HMDB | Methyl isovalerianate | HMDB | Methyl 3-methylbutanoate | db_source | Methyl isovalerate [UN2400] [Flammable liquid] | biospider |
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Predicted Properties | |
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Chemical Formula | C6H12O2 |
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IUPAC name | methyl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 |
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InChI Key | OQAGVSWESNCJJT-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)CC(C)C |
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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 fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
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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 methyl esters |
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Alternative Parents | |
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Substituents | - Fatty acid methyl ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | Biological role: Industrial application: |
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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 62.04%; H 10.41%; O 27.55% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 116-117° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 1.82 | 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 | d20 0.88 | DFC |
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Refractive Index | n20D 1.3927 | DFC |
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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 | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-07204361bb9951b4e592 | Spectrum | GC-MS | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-014i-1900000000-73589b5b124cd5952eb4 | Spectrum | GC-MS | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-7f5aff59c48fa693bf95 | Spectrum | GC-MS | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-0596-9000000000-07204361bb9951b4e592 | Spectrum | GC-MS | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-014i-1900000000-73589b5b124cd5952eb4 | Spectrum | GC-MS | Methyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-7f5aff59c48fa693bf95 | Spectrum | Predicted GC-MS | Methyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9100000000-3ff699d2c612b060724a | Spectrum | Predicted GC-MS | Methyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl 3-methylbutanoate, 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-9500000000-9a850cea31d510c0fd2f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-df05a91c6a1411debb0b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-163b5d248d223ef6a091 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-5900000000-3d6c7f2a23147213d6c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-9600000000-47805aaec95d0313c5ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o3-9000000000-a3fffdc9068f90db5da6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-4900000000-b71bf30facabe23ac72b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9100000000-59e583f996e46c254a48 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-deeb5ac0dae597e862c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05mx-9100000000-5c09c98f52aa9459e417 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-aef3389e6457a396e1c2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-239c364de1bc6d5eb7ad | 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 | 11160 |
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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 | HMDB30027 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZM14-Q:BZM15-R |
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EAFUS ID | 2380 |
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Dr. Duke ID | METHYL-ISOVALERATE |
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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 | 556-24-1 |
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GoodScent ID | rw1021171 |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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 | Flavor | Citations |
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apple |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| strong |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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