Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:21 UTC |
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Update date | 2015-07-20 23:28:18 UTC |
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Primary ID | FDB016294 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Octahydro-2H-1-benzopyran-2-one |
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Description | Octahydro-2H-1-benzopyran-2-one, also known as cyclohexyl lactone or octahydro-coumarin, belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Octahydro-2H-1-benzopyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). Octahydro-2H-1-benzopyran-2-one is a sweet, coumarin, and herbal tasting compound. |
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CAS Number | 4430-31-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxycyclohexanepropanoic acid lactone | HMDB | Bicyclononalactone | HMDB | Cyclohexyl lactone | HMDB | Cyclohexyllactone | HMDB | Octahydro-1-benzopyran-2-one | HMDB | Octahydro-coumarin | HMDB | Octahydrochromen-2-one | HMDB | Octahydrocoumarin | HMDB | Octahydrocoumarin, 8ci | HMDB | 2H-1-Benzopyran-2-one, octahydro- | biospider | Coumarin, octahydro- | biospider | Octahydrocoumarin, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C9H14O2 |
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IUPAC name | octahydro-2H-1-benzopyran-2-one |
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InChI Identifier | InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2 |
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InChI Key | MSFLYJIWLHSQLG-UHFFFAOYSA-N |
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Isomeric SMILES | O=C1CCC2CCCCC2O1 |
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Average Molecular Weight | 154.2063 |
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Monoisotopic Molecular Weight | 154.099379692 |
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Classification |
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Description | belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Benzopyran
- Delta_valerolactone
- Delta valerolactone
- Oxane
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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: 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 70.10%; H 9.15%; O 20.75% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9800000000-35369e602cbb5657915d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2900000000-927f291948a4d26aa013 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-7900000000-9da572435007538d9d7e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k96-9000000000-38a25af56dbb9f20c5d0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-0900000000-85bcdb9d21e0d695e8e7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-2900000000-18939e44710ac990308e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9400000000-53b6e5f19f95ab09659c | JSpectraViewer |
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External Links |
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ChemSpider ID | 19294 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 20487 |
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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 | HMDB37276 |
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CRC / DFC (Dictionary of Food Compounds) ID | KQG53-H:KQG53-H |
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EAFUS ID | 2744 |
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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 | rw1003821 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- 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.
| tonka |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- 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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