Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:12:17 UTC |
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Update Date | 2023-02-21 17:25:07 UTC |
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HMDB ID | HMDB0036140 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | 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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Synonyms | Value | Source |
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4-Hydroxy-4-methyldecanoic acid lactone | HMDB | 4-Methyl-4-decanolide | HMDB | g-Methyldecalactone | HMDB |
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Chemical Formula | C11H20O2 |
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Average Molecular Weight | 184.2753 |
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Monoisotopic Molecular Weight | 184.146329884 |
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IUPAC Name | 5-hexyl-5-methyloxolan-2-one |
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Traditional Name | 5-hexyl-5-methyloxolan-2-one |
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CAS Registry Number | 7011-83-8 |
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SMILES | CCCCCCC1(C)CCC(=O)O1 |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized) | splash10-0002-9100000000-6811a818d6994586cd8f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized) | splash10-0002-9100000000-6811a818d6994586cd8f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9300000000-f9c0347009d8c515c34c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOF | splash10-000i-1900000000-cc69e3775d292a13dbb6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOF | splash10-0609-6900000000-1800a09caf410d7cf9db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOF | splash10-05mo-9000000000-f3bed8235e54fd1d3006 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOF | splash10-001i-0900000000-0911e76587f75bd60558 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOF | splash10-001r-1900000000-44f0734e8afc1c48352d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOF | splash10-0006-9400000000-b4609f071a73f4fcffe2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOF | splash10-001i-0900000000-bdf024d2f8d89dbc72d2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOF | splash10-001i-0900000000-94a4b1f0dc6bc363b457 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOF | splash10-0560-5900000000-7ebbc668e4f2d6e4e265 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOF | splash10-0006-9400000000-2a1ae63de37145af6753 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOF | splash10-052f-9200000000-df394dc8f292e59c9bb8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOF | splash10-052f-9200000000-b3fa7dc4a14d5b4ed512 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB015046 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 251275 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 285097 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1010251 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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