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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