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 | 2019-11-26 03:03:07 UTC |
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Primary ID | FDB008748 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hexyl 3-methylbutanoate |
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Description | Hexyl 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 significant number of articles have been published on Hexyl 3-methylbutanoate. |
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CAS Number | 10032-13-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Hexyl 3-methylbutanoic acid | Generator | 3-Methylbutyric acid hexyl ester | HMDB | Butanoic acid, 3-methyl-, hexyl ester | HMDB | Caproyl isovalerate | HMDB | FEMA 3500 | HMDB | Hexyl 3-methyl butanoate | HMDB | Hexyl 3-methyl butyrate | HMDB | Hexyl 3-methylbutyrate | HMDB | Hexyl isopentanoate | HMDB | Hexyl isovalerate | HMDB | Hexyl isovalerianate | HMDB | Hexyl isovaleriate | HMDB | Isovaleric acid, hexyl ester | HMDB | Isovaleric acid, hexyl ester (8ci) | HMDB | N-Hexyl iso-valerate | HMDB | N-Hexyl isopentanoate | HMDB | Hexyl 3-methylbutanoate | db_source | hexyl 3-methylbutyrate | biospider | Isovaleric acid, hexyl ester (8CI) | biospider | N-hexyl iso-valerate | biospider | N-hexyl isopentanoate | biospider |
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Predicted Properties | |
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Chemical Formula | C11H22O2 |
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IUPAC name | hexyl 3-methylbutanoate |
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InChI Identifier | InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3 |
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InChI Key | RSDDTPVXLMVLQE-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCOC(=O)CC(C)C |
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Average Molecular Weight | 186.2912 |
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Monoisotopic Molecular Weight | 186.161979948 |
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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 - 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 70.92%; H 11.90%; O 17.18% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 215° | 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 | n20D 1.4210 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0pbl-9100000000-43d4d349248bf1e6dca8 | Spectrum | GC-MS | Hexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-052o-9100000000-73d73fa328924a52408b | Spectrum | GC-MS | Hexyl 3-methylbutanoate, non-derivatized, GC-MS Spectrum | splash10-052o-9100000000-73d73fa328924a52408b | Spectrum | Predicted GC-MS | Hexyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4r-9000000000-fa60e5802af8472e4f2d | Spectrum | Predicted GC-MS | Hexyl 3-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hexyl 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 | splash10-000i-6900000000-8d7d4c714cfab8d100a8 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9100000000-3d30266ad97c4f100d1d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-8c64e81ad6d0f829d1d5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-6900000000-55ae203952b5926506d9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-9700000000-f953a25f7a959250619a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kai-9100000000-ea3acd98c1c574f085a8 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000l-9200000000-23949d54ec6ac8e13712 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-9000000000-903fab1f1081329f770f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-7c9c180c877fa0670678 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-48466664099e54f50de8 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-8900000000-6396a01441e6bc4dff62 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-aced5fcf3e6910982cc9 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 55377 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61455 |
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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 | HMDB32044 |
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CRC / DFC (Dictionary of Food Compounds) ID | BZM14-Q:DVO95-T |
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EAFUS ID | 1688 |
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Dr. Duke ID | HEXYL-3-METHYL-BUTYRATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00030481 |
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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 | rw1027041 |
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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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sweet |
- 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.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apple skin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| unripe fruit |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| strawberry |
- 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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