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 | 2015-07-20 23:14:02 UTC |
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Primary ID | FDB015036 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4,4-Dibutyl-gamma-butyrolactone |
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Description | 5,5-Dibutyl-4,5-dihydro-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. 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is a butter, coconut, and oily tasting compound. Based on a literature review a significant number of articles have been published on 5,5-Dibutyl-4,5-dihydro-2(3H)furanone. |
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CAS Number | 7774-47-2 |
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Structure | |
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Synonyms | Synonym | Source |
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4,4-Dibutyl-4-hydroxybutyric acid gamma-lactone | HMDB | 4,4-Dibutyl-g-butyrolactone | HMDB, Generator | 4,4-Dibutyl-gamma-butyrolactone | HMDB | 4-Butyl-4-hydroxyoctanoic acid lactone | HMDB | 5,5-dibutyldihydro-2(3H)-Furanone | HMDB | 5,5-Dibutyldihydrofuran-2(3H)-one | HMDB | Dibutylbutyrolactone | HMDB | FEMA 2372 | HMDB | 4,4-Dibutyl-γ-butyrolactone | Generator | 2(3H)-Furanone, 5,5-dibutyldihydro- | biospider | 5,5-Dibutyl-4,5-dihydro-2(3H)furanone | db_source | 5,5-Dibutyldihydro-2(3H)-furanone | biospider |
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Predicted Properties | |
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Chemical Formula | C12H22O2 |
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IUPAC name | 5,5-dibutyloxolan-2-one |
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InChI Identifier | InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3 |
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InChI Key | KZEKELDMLDBVFV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCC1(CCCC)CCC(=O)O1 |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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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 | Bp1.7 111-112° | 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 | 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 | 4,4-Dibutyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9700000000-d70e5de368a4a2fe430b | Spectrum | Predicted GC-MS | 4,4-Dibutyl-gamma-butyrolactone, 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 | splash10-0002-0900000000-adc878eb696f1cec28d2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000g-3900000000-82b880c9635cd0ecef25 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-0d5459f93b55e17dea15 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-f813ba4b8f32883c5d75 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-0900000000-d60148caff30003339a9 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9500000000-dfca0b45b8a9790e4727 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-e1c4c7edfac216993e06 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-b538b0f4b13c01be7973 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-4900000000-943e6bc5cbfcc6556ad8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-e8b37783c052176130ea | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-007k-8900000000-125119343c38cf30e969 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-5be6a32b8601f01be15b | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8783403 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10608036 |
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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 | HMDB36182 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXY35-B:JXY35-B |
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EAFUS ID | 880 |
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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 | rw1018671 |
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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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oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coconut |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| butter |
- 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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