Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:09 UTC |
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Update date | 2015-07-21 06:46:59 UTC |
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Primary ID | FDB020616 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Ethoxy-5-(1-propenyl)phenol |
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Description | 2-Ethoxy-5-(1-propenyl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-5-(1-propenyl)phenol is a sweet, phenolic, and powdery tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-5-(1-propenyl)phenol. |
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CAS Number | 94-86-0 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Ethoxy-5-(1-propenyl)phenol, 9ci | HMDB | 2-Ethoxy-5-[(1E)-1-propenyl]phenol | HMDB | 5-Propenylguaethol | HMDB | 6-Ethoxy-m-anol | HMDB | FEMA 2922 | HMDB | Hydroxy methyl anethol | HMDB | Isosafroeugenol | HMDB | Isosafroeugenole | HMDB | Propenyl guaethol | HMDB | Propenylguaethol | HMDB | Propenylguaethole | HMDB | Propenylguaetol | HMDB | trans-2-Ethoxy-5-(1-propenyl)phenol | HMDB | Vanitrope | HMDB | 2-Ethoxy-5-(1-propenyl)phenol, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | 2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol |
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InChI Identifier | InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+ |
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InChI Key | RADIRXJQODWKGQ-HWKANZROSA-N |
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Isomeric SMILES | CCOC1=C(O)C=C(\C=C\C)C=C1 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Styrene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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 74.13%; H 7.92%; O 17.95% | DFC |
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Melting Point | Mp 86-88° | DFC |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-Ethoxy-5-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-1900000000-f46d624b9e76c093930d | Spectrum | Predicted GC-MS | 2-Ethoxy-5-(1-propenyl)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-2490000000-9d845affdbd40e327553 | Spectrum | Predicted GC-MS | 2-Ethoxy-5-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Ethoxy-5-(1-propenyl)phenol, 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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MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-03fr-0900000000-d723f29e4d9058c3d450 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-004i-0900000000-5f56694aff8200db90de | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Negative | splash10-004i-0900000000-edb08a8b177dce48e505 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 45V, Negative | splash10-004i-0900000000-7847f649a631f196dbf6 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Negative | splash10-004i-0900000000-583273c8100f9e55b4bd | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-0fc616a98457ed108fa4 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2900000000-ae1a7db37233cdb794b7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9600000000-e1cd3cbc1c9f7f1b39ae | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-7eacd4cfadd4555bb48f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0900000000-b7909283b1cb3d0c6768 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-4900000000-946df895b0623b31dda0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-0900000000-763c917ca9eeccf5d3d5 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-0900000000-3ac7239093732bdd2afe | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-2900000000-6647ad10cb1e26c84364 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0059-0900000000-3f95de10f092d528dcfe | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003r-1900000000-1892d4a0ba05dfc44a73 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-9300000000-a5a973c6651d43df7197 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4510500 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5354280 |
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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 | HMDB40800 |
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CRC / DFC (Dictionary of Food Compounds) ID | MVN84-F:MVN86-H |
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EAFUS ID | 3176 |
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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 | rw1006241 |
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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.
| vanilla |
- 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.
| tobacco |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| phenolic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- 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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