| 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, also known as hexyl isopentanoate or hexyl isovalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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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 | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052o-9100000000-73d73fa328924a52408b | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-052o-9100000000-73d73fa328924a52408b | JSpectraViewer | MoNA | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-9000000000-fa60e5802af8472e4f2d | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-6900000000-8d7d4c714cfab8d100a8 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9100000000-3d30266ad97c4f100d1d | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-8c64e81ad6d0f829d1d5 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-6900000000-55ae203952b5926506d9 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-9700000000-f953a25f7a959250619a | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kai-9100000000-ea3acd98c1c574f085a8 | JSpectraViewer | | MS | Mass Spectrum (Electron Ionization) | splash10-0pbl-9100000000-43d4d349248bf1e6dca8 | JSpectraViewer | MoNA | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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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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