Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:14 UTC |
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Update date | 2018-05-28 23:19:31 UTC |
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Primary ID | FDB008749 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pentyl 3-methylbutanoate |
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Description | Pentyl 3-methylbutanoate 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 Pentyl 3-methylbutanoate. |
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CAS Number | 25415-62-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Pentyl 3-methylbutanoic acid | Generator | 1-Pentyl isovalerate | HMDB | Amyl isovalerate | HMDB | Butanoic acid, 3-methyl-, pentyl ester | HMDB | Isovaleric acid, pentyl ester | HMDB | Isovaleric acid, pentyl ester (8ci) | HMDB | N-Amyl isovalerate | HMDB | Pentyl 3-methylbutyrate | HMDB | Pentyl isovalerate | HMDB | Isovaleric acid, pentyl ester (8CI) | biospider | N-amyl isovalerate | biospider | Pentyl 3-methylbutanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C10H20O2 |
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IUPAC name | pentyl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3 |
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InChI Key | QURFFFCYNQXLCU-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCOC(=O)CC(C)C |
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Average Molecular Weight | 172.2646 |
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Monoisotopic Molecular Weight | 172.146329884 |
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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 | - Fatty acid 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 | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 69.72%; H 11.70%; O 18.58% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp11 78-80° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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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GC-MS | Pentyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9100000000-80e4b949d6b2457b120a | Spectrum | GC-MS | Pentyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9100000000-80e4b949d6b2457b120a | Spectrum | Predicted GC-MS | Pentyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-9000000000-30b0625b1393f6147016 | Spectrum | Predicted GC-MS | Pentyl 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 | splash10-00di-7900000000-8f6bd73c10a7dff9d58c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9100000000-a28ed2febd5cb2a1b545 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-fd85c25db72540638b6d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00e9-8900000000-703680ffb17758e60333 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zgi-9500000000-07a7d9743c015769ec0b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-9100000000-6d02ee46c1e41adb1b77 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fdo-9200000000-c33073229c35b5c2fe7c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0076-9000000000-82ec7a6736b207a56771 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-232b92dba67cc9864c49 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9200000000-634f61f75dac5ff101bf | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uea-9500000000-271b45c7ff378531b12f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001l-9000000000-2d9660a6f86eefbbf177 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 86646 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 95978 |
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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 | HMDB32045 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZM14-Q:DVO96-U |
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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 | rw1001051 |
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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 | Flavor | Citations |
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apple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fresh |
- 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.
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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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