Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:41 UTC |
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Update date | 2015-07-20 23:33:27 UTC |
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Primary ID | FDB016856 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Octyl 2-furoate |
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Description | Octyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on Octyl 2-furoate. |
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CAS Number | 39251-88-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Octyl 2-furoic acid | Generator | 2-Furancarboxylic acid, octyl ester | HMDB | FEMA 3518 | HMDB | Octyl 2-furancarboxylate | HMDB | Octyl furan-2-carboxylic acid | Generator | Octyl 2-furoate | db_source |
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Predicted Properties | |
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Chemical Formula | C13H20O3 |
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IUPAC name | octyl furan-2-carboxylate |
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InChI Identifier | InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3 |
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InChI Key | WVTHGLPXSATJHZ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCOC(=O)C1=CC=CO1 |
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Average Molecular Weight | 224.2961 |
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Monoisotopic Molecular Weight | 224.141244506 |
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Classification |
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Description | Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furans |
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Sub Class | Furoic acid and derivatives |
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Direct Parent | Furoic acid esters |
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Alternative Parents | |
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Substituents | - Furoic acid ester
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | Biological role: Industrial application: |
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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 | C 69.61%; H 8.99%; O 21.40% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp7 158° | 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 1.4693 | 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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Predicted GC-MS | Octyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9100000000-63288cf89553954a62df | Spectrum | Predicted GC-MS | Octyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Octyl 2-furoate, 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 | splash10-004i-1490000000-0bbe4190ab189b56dbc7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4920000000-5da5f030fda509dc9f24 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-3f3d0808cdcab2626aa1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0390000000-85593a35be8657fb4ad3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-4930000000-33c8cc4fc5bbb293f568 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9200000000-ccabf573bb189f9c941a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-5090000000-7e405855c4cabf842149 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9100000000-d4ec044174fcaf985b48 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-5c7da212297ab55e1573 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056s-9250000000-71fe491992016076249e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-8938c0b34130b8667a50 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-b148a1fca902e1e98ff9 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56626 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62901 |
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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 | HMDB37726 |
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CRC / DFC (Dictionary of Food Compounds) ID | BNJ06-U:KTO57-U |
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EAFUS ID | 2791 |
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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 | rw1036651 |
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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.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mushroom |
- 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.
| tallow |
- 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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