| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:41 UTC |
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| Update date | 2015-07-20 21:51:49 UTC |
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| Primary ID | FDB003192 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 4,5-Dimethyl-delta-valerolactone |
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| Description | 4-Methyl-5-hexanolide belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 4-Methyl-5-hexanolide is a fruity and minty tasting compound. Based on a literature review very few articles have been published on 4-Methyl-5-hexanolide. |
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| CAS Number | 10413-18-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| g,D-Dimethyl-D-valerolactone | HMDB | | 4,5-Dimethyl-δ-valerolactone | Generator | | 4-Methyl-5-hexanolide | db_source | | 4,5-Dimethyl-delta-valerolactone | manual | | g,d-Dimethyl-d-valerolactone | db_source |
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| Predicted Properties | |
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| Chemical Formula | C7H12O2 |
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| IUPAC name | 5,6-dimethyloxan-2-one |
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| InChI Identifier | InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3 |
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| InChI Key | HAXARIVGMMVELD-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC(=O)OC1C |
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| Average Molecular Weight | 128.169 |
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| Monoisotopic Molecular Weight | 128.083729628 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Delta valerolactones |
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| Direct Parent | Delta valerolactones |
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| Alternative Parents | |
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| Substituents | - Delta_valerolactone
- Delta valerolactone
- Oxane
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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| Role | 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 65.60%; H 9.44%; O 24.97% | 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 | 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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| Predicted GC-MS | 4,5-Dimethyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9100000000-91375c884c779565545f | Spectrum | | Predicted GC-MS | 4,5-Dimethyl-delta-valerolactone, 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 | splash10-004i-5900000000-7598292af44d6efc2968 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00n0-9300000000-c2e039c2d495cdfe8312 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9000000000-db2d273a8d318196f387 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-6900000000-de4288ea6f5ba4a64545 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9800000000-b3aa599fdbd33d5199e2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-cf68d6b44e749f5e9220 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3900000000-3051faa65fdd89c4a53e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-9500000000-c044098caa844ebc37dc | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0apl-9100000000-7fc341e6c55869ea9c65 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a7i-9400000000-1b51958c04a79a7e1e56 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-03cc90440c17cd8a444f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-4148bd12f5fc6d08199d | 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 | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | CSR93-A:CSR93-A |
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| EAFUS ID | 1764 |
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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 | rw1590671 |
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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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| minty |
- 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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