Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:31 UTC |
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Update date | 2019-11-26 03:15:46 UTC |
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Primary ID | FDB018138 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methylbutyl octanoate |
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Description | 3-Methylbutyl octanoate, also known as isoamyl caprylate or isopentyl octanoate, 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 3-Methylbutyl octanoate. |
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CAS Number | 2035-99-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Isoamyl caprylate | ChEBI | Isoamyl octanoate | ChEBI | Isopentyl octanoate | ChEBI | Octanoic acid isopentyl ester | ChEBI | Isoamyl caprylic acid | Generator | Isoamyl octanoic acid | Generator | Isopentyl octanoic acid | Generator | Octanoate isopentyl ester | Generator | 3-Methylbutyl octanoic acid | Generator | FEMA 2080 | HMDB | iso-Amyl N-octanoate | HMDB | Isoamyl octylate | HMDB | Isopentyl alcohol, octanoate | HMDB | Isopentyl octylate | HMDB | N-Caprylic acid isoamyl ester | HMDB | Octanoic acid, 3-methylbutyl ester | HMDB | Octanoic acid, isoamyl ester | HMDB | Octanoic acid, isopentyl ester | HMDB | 3-Methylbutyl octanoate | db_source | Iso-amyl n-octanoate | biospider | N-caprylic acid isoamyl ester | biospider |
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Predicted Properties | |
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Chemical Formula | C13H26O2 |
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IUPAC name | 3-methylbutyl octanoate |
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InChI Identifier | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 |
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InChI Key | XKWSWANXMRXDES-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCC(=O)OCCC(C)C |
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Average Molecular Weight | 214.3443 |
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Monoisotopic Molecular Weight | 214.193280076 |
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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 | |
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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 72.85%; H 12.23%; O 14.93% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | d 0.86 | DFC |
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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 | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-014i-0090000000-50c5d7b2b94014e2f073 | Spectrum | GC-MS | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9100000000-2e391c2db5cea0812e66 | Spectrum | GC-MS | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9100000000-6cbd60a7151403d7df2e | Spectrum | GC-MS | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-014i-0090000000-50c5d7b2b94014e2f073 | Spectrum | GC-MS | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9100000000-2e391c2db5cea0812e66 | Spectrum | GC-MS | 3-Methylbutyl octanoate, non-derivatized, GC-MS Spectrum | splash10-00di-9100000000-6cbd60a7151403d7df2e | Spectrum | Predicted GC-MS | 3-Methylbutyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05i1-9200000000-db754c1147f25ab9e974 | Spectrum | Predicted GC-MS | 3-Methylbutyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Methylbutyl octanoate, 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-6690000000-c9be7f6ab43e3d3a1172 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9300000000-c892a35e4c90ed17c08c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9000000000-fc24c4e0efd44f05df1b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03fr-3890000000-71abe12b0bab74131cbe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-4910000000-ffc8e2e29f7585913e6c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054p-9300000000-6543e46f8aa78111bfd1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01b9-9250000000-bca3c2122b247ef45d3c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-cca66c108263debda2b4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9000000000-6f52f45e34e3f751507a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1190000000-8e59ffdbee80417818a0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-3970000000-45814e00c2bdecadf126 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-8900000000-fde0407b7cf1c47f077c | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 15423 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 16255 |
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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 | HMDB38729 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVZ57-B:LGT43-K |
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EAFUS ID | 1840 |
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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 | rw1019811 |
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SuperScent ID | 16255 |
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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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coconut |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oily |
- 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.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| soapy |
- 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 | |
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