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 23:33:26 UTC |
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Primary ID | FDB016855 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hexyl 2-furoate |
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Description | Hexyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Hexyl 2-furoate is a sweet, apple, and floral tasting compound. Based on a literature review very few articles have been published on Hexyl 2-furoate. |
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CAS Number | 39251-86-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H16O3 |
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IUPAC name | hexyl furan-2-carboxylate |
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InChI Identifier | InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3 |
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InChI Key | KMLFVAGUWNPADU-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCOC(=O)C1=CC=CO1 |
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Average Molecular Weight | 196.2429 |
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Monoisotopic Molecular Weight | 196.109944378 |
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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 | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Hexyl 2-furoate, non-derivatized, GC-MS Spectrum | splash10-03dj-9500000000-d4f648bf12a127d40665 | Spectrum | GC-MS | Hexyl 2-furoate, non-derivatized, GC-MS Spectrum | splash10-03dj-9500000000-d4f648bf12a127d40665 | Spectrum | Predicted GC-MS | Hexyl 2-furoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9000000000-3ee90e0d2333df8f155b | Spectrum | Predicted GC-MS | Hexyl 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 | splash10-0002-3900000000-94d4c40a3f1fa4c47503 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9300000000-b8589c688370cfe53ef1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-6a41b636776e190726ed | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-fa8eee9a10321f6e3441 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-4900000000-775f243640df2ec7617a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9100000000-c29cedc65eb1419b76df | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9300000000-628fc1f7198abc7b3d86 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052b-9000000000-1810a63c4553a1b38022 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gba-9000000000-56a8d4df7f77ea25c402 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-9700000000-74a8515be56decab452a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9100000000-92024082413bdd1d2081 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-948389c2604827d52d31 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55834 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61984 |
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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 | HMDB37725 |
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CRC / DFC (Dictionary of Food Compounds) ID | BNJ06-U:KTO56-T |
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EAFUS ID | 1680 |
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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 | rw1005671 |
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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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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 | |
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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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