Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:14 UTC |
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Update date | 2019-11-26 03:12:45 UTC |
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Primary ID | FDB016109 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Pentyl-delta-valerolactone |
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Description | delta-Decalactone, also known as 5-decanolide or δ-amylvalerolactone, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Thus, delta-decalactone is considered to be a fatty ester lipid molecule. delta-Decalactone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. delta-Decalactone is a sweet, apricot, and butter tasting compound. delta-Decalactone has been detected, but not quantified in, several different foods, such as fruits, bilberries, coconuts, milk and milk products, and fats and oils. This could make delta-decalactone a potential biomarker for the consumption of these foods. |
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CAS Number | 705-86-2 |
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Structure | |
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Synonyms | Synonym | Source |
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5-Decanolide | ChEBI | 5-Hydroxydecanoic acid delta-lactone | ChEBI | 6-Pentyltetrahydro-2H-pyran-2-one | ChEBI | 6-Pentylvalerolactone | ChEBI | delta-Amylvalerolactone | ChEBI | 5-Hydroxydecanoate delta-lactone | Generator | 5-Hydroxydecanoate δ-lactone | Generator | 5-Hydroxydecanoic acid δ-lactone | Generator | Δ-amylvalerolactone | Generator | Δ-decalactone | Generator | (+/-)-5-decanolide | HMDB | (+/-)-6-pentyltetrahydro-2H-pyran-2-one | HMDB | (+/-)-delta-pentyl-delta-valerolactone | HMDB | 5-Amyl-5-hydroxypentanoic acid lactone | HMDB | 5-Decalactone | HMDB | 5-Decanolide (laquo deltaraquo -decalactone) | HMDB | 5-Hydroxydecanoic acid lactone | HMDB | 5-Hydroxydecanoic acid laquo deltaraquo -lactone | HMDB | 5-Hydroxydecanoic lactone | HMDB | 5-Pentyl-5-pentanolide | HMDB | Amyl-delta-valerolactone | HMDB | Amyl-laquo deltaraquo -valerolactone | HMDB | D-Decalactone | HMDB | Decan-5-olide | HMDB | Decanoic acid, 5-hydroxy-, laquo deltaraquo -lactone | HMDB | Decanolide-1,5 | HMDB | delta-Decanolactone | HMDB | delta-Pentyl-delta-valerolactone | HMDB | FEMA 2361 | HMDB | Laquo deltaraquo -amylvalerolactone | HMDB | Laquo deltaraquo -decalactone | HMDB | Laquo deltaraquo -decanolactone | HMDB | Laquo deltaraquo -decanolide | HMDB | LT Laquo deltaraquo GT -decalactone | HMDB | Tetrahydro-6-pentyl-2H-pyran-2-one | HMDB | delta-Decalactone | ChEBI | 5-Pentyl-δ-valerolactone | Generator | (+/-)-5-Decanolide | biospider | (+/-)-6-Pentyltetrahydro-2H-pyran-2-one | biospider | (+/-)-delta-Pentyl-delta-valerolactone | biospider | «delta»-Amylvalerolactone | biospider | «delta»-Decalactone | biospider | «delta»-Decanolactone | biospider | «delta»-Decanolide | biospider | <«delta»>-decalactone | biospider | 2H-Pyran-2-one, tetrahydro-6-pentyl- | biospider | 5-Hydroxydecanoic acid «delta»-lactone | biospider | 5-Pentyl-delta-valerolactone | manual | Amyl-«delta»-valerolactone | biospider | d-Decalactone | db_source | Decanoic acid, 5-hydroxy-, «delta»-lactone | biospider | LT laquo deltaraquo gt -decalactone | HMDB |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | 6-pentyloxan-2-one |
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InChI Identifier | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 |
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InChI Key | GHBSPIPJMLAMEP-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC1CCCC(=O)O1 |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: Biological role: |
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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 70.55%; H 10.66%; O 18.80% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Boiling Pt : 117-120 oC at 2.00E-02 mm Hg | |
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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 | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-006y-9000000000-ac2a38db48be894bcefb | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-006y-9000000000-ac2a38db48be894bcefb | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-054p-9200000000-4283f9517b8326841e44 | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0udi-0900000000-3c39b7a149b7ba8485e4 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-052s-3900000000-42c0e919e06f752d329b | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-11bf82b4dc2d02619d9f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9300000000-779e83454acaf855ef9b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-e0b8ff2526444a9e77ea | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-0900000000-68ca694b3df625447e8b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-4900000000-eee21863a417d6e9e7dc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-c81b070c315fcda68fd2 | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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External Links |
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ChemSpider ID | 12282 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12810 |
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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 | HMDB37116 |
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CRC / DFC (Dictionary of Food Compounds) ID | KNX94-G:KNX94-G |
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EAFUS ID | 828 |
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Dr. Duke ID | DELTA-DECALACTONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00023985 |
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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 | 705-86-2 |
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GoodScent ID | rw1013411 |
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SuperScent ID | 12810 |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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 |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| butter |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| creamy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apricot |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| peach |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| plum |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fresh |
- 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.
| oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| dairy |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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