| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:37 UTC |
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| Update date | 2018-05-28 19:27:35 UTC |
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| Primary ID | FDB015046 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | (±)-5-Hexyldihydro-5-methyl-2(3H)-furanone |
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| Description | 5-Hexyldihydro-5-methyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on 5-Hexyldihydro-5-methyl-2(3H)-furanone. |
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| CAS Number | 7011-83-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 4-Hydroxy-4-methyldecanoic acid lactone | HMDB | | 4-Methyl-4-decanolide | HMDB | | g-Methyldecalactone | HMDB | | 2(3H)-Furanone, 5-hexyldihydro-5-methyl- | biospider | | 4-Hydroxy-4-methyldecanoic acid gamma-lactone | biospider | | 4-Methyldecanolide | biospider | | 5-hexyl-5-methyloxolan-2-one | biospider | | 5-Hexyldihydro-5-methyl-2(3H)-furanone | biospider | | 5-Hexyldihydro-5-methylfuran-2(3H)-one | biospider | | Decanoic acid, 4-hydroxy-4-methyl-, gamma-lactone | biospider | | Dihydrojasmone lactone | biospider | | Gamma-methyl decalactone | biospider | | Gamma-methyl-gamma-decanolactone | biospider | | Gamma-methyldecalactone | biospider |
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| Predicted Properties | |
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| Chemical Formula | C11H20O2 |
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| IUPAC name | 5-hexyl-5-methyloxolan-2-one |
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| InChI Identifier | InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3 |
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| InChI Key | ALWUKGXLBSQSMA-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCC1(C)CCC(=O)O1 |
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| Average Molecular Weight | 184.2753 |
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| Monoisotopic Molecular Weight | 184.146329884 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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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 | Gamma butyrolactones |
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| Direct Parent | Gamma butyrolactones |
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| Alternative Parents | |
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| Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- 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 | Biological location: Source: |
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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 | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Bp0.6 110-115° | 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 | n27D 1.4470 | 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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| GC-MS | 5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, GC-MS Spectrum | splash10-0002-9100000000-6811a818d6994586cd8f | Spectrum | | GC-MS | 5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, GC-MS Spectrum | splash10-0002-9100000000-6811a818d6994586cd8f | Spectrum | | Predicted GC-MS | 5-Hexyldihydro-5-methyl-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9300000000-f9c0347009d8c515c34c | Spectrum | | Predicted GC-MS | 5-Hexyldihydro-5-methyl-2(3H)-furanone, 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-1900000000-cc69e3775d292a13dbb6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0609-6900000000-1800a09caf410d7cf9db | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9000000000-f3bed8235e54fd1d3006 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-0911e76587f75bd60558 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-1900000000-44f0734e8afc1c48352d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-b4609f071a73f4fcffe2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-bdf024d2f8d89dbc72d2 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-94a4b1f0dc6bc363b457 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0560-5900000000-7ebbc668e4f2d6e4e265 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9400000000-2a1ae63de37145af6753 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9200000000-df394dc8f292e59c9bb8 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9200000000-b3fa7dc4a14d5b4ed512 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 251275 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 285097 |
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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 | HMDB36140 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JXS90-K:JXY68-N |
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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 | Not Available |
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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 | Not Available |
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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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