Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:55 UTC |
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Update date | 2015-07-20 22:18:34 UTC |
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Primary ID | FDB008107 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Butyl-delta-valerolactone |
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Description | 6-Butyltetrahydro-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-Butyltetrahydro-2H-pyran-2-one is a sweet, coconut, and coumarin tasting compound. Based on a literature review very few articles have been published on 6-Butyltetrahydro-2H-pyran-2-one. |
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CAS Number | 3301-94-8 |
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Structure | |
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Synonyms | Synonym | Source |
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2H-Pyran-2-one, tetrahydro-6-butyl | HMDB | 5-Butyl-5-hydroxypentanoic acid lactone | HMDB | 5-Butyl-delta-valerolactone | HMDB | 5-Hydroxynonanoic acid delta-lactone | HMDB | 5-Hydroxynonanoic acid, lactone | HMDB | 5-Nonalactone | HMDB | 5-Nonanolide | HMDB | 6-butyltetrahydro-2H-Pyran-2-one, 9ci | HMDB | beta -Nonalactone | HMDB | delta-Butyl-delta-valerolactone | HMDB | delta-Hydroxypelargonic acid lactone | HMDB | delta-Nonalactone | HMDB | FEMA 3356 | HMDB | Hydroxynonanoic acid delta-lactone | HMDB | laquo deltaraquo -Nonanolide | HMDB | Nonanoic acid, 5-hydroxy-, delta-lactone | HMDB | 5-Butyl-δ-valerolactone | Generator | 6-Butyltetrahydro-2H-pyran-2-one, 9CI | db_source | Laquo deltaraquo -nonanolide | HMDB |
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Predicted Properties | |
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Chemical Formula | C9H16O2 |
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IUPAC name | 6-butyloxan-2-one |
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InChI Identifier | InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3 |
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InChI Key | PXRBWNLUQYZAAX-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCC1CCCC(=O)O1 |
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Average Molecular Weight | 156.2221 |
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Monoisotopic Molecular Weight | 156.115029756 |
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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 | Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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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 69.19%; H 10.32%; O 20.48% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp11 137-138° | 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 | d20 0.99 | DFC |
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Refractive Index | n20D 1.4562 | 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-Butyl-delta-valerolactone, non-derivatized, GC-MS Spectrum | splash10-006y-9000000000-726e12b176464d011270 | Spectrum | GC-MS | 5-Butyl-delta-valerolactone, non-derivatized, GC-MS Spectrum | splash10-006y-9000000000-726e12b176464d011270 | Spectrum | Predicted GC-MS | 5-Butyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9200000000-1617f26d15ffb7699bfc | Spectrum | Predicted GC-MS | 5-Butyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 5-Butyl-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 | splash10-0a4i-2900000000-d6b1cac193cdbe928a5d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9200000000-b9996ddabbd417ebc1cf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-45a0c7db4fd983f7a939 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-0900000000-5cbee3403780bf081940 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-4900000000-f24d8812566998420494 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-4f81d90a891348c946d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-f83fe54ea78d76444f90 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-bf4aba677a660f68b349 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-9500000000-05449238c6af6bd591a1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-8900000000-487d7cee920414eb0c9c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07bp-9500000000-4cbe556fd76350976785 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-c295f9c62891f1ff82e4 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17658 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 18698 |
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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 | HMDB31514 |
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CRC / DFC (Dictionary of Food Compounds) ID | DCC09-L:DCC10-F |
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EAFUS ID | 1771 |
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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 | rw1035911 |
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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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coconut |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| creamy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| milky |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coumarin |
- 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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