Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:34 UTC |
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Update date | 2019-11-26 03:15:51 UTC |
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Primary ID | FDB018202 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (Z)-1-(1-Ethoxyethoxy)-3-hexene |
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Description | (Z)-1-(1-Ethoxyethoxy)-3-hexene belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups (Z)-1-(1-Ethoxyethoxy)-3-hexene is an earthy, green, and leaf tasting compound (Z)-1-(1-Ethoxyethoxy)-3-hexene has been detected, but not quantified in, fruits. This could make (Z)-1-(1-ethoxyethoxy)-3-hexene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-1-(1-Ethoxyethoxy)-3-hexene. |
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CAS Number | 28069-74-1 |
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Structure | |
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Synonyms | Synonym | Source |
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(3Z)-1-(1-Ethoxyethoxy)-3-hexene | HMDB | (e)-1-(1-Ethoxyethoxy)-3-hexene | HMDB | (e)-1-(1-Ethoxyethoxy)hex-3-ene | HMDB | (Z)-1-(1-Ethoxyethoxy)hex-3-ene | HMDB | (Z)-1-Ethoxy-1-(3-hexenyloxy)ethane | HMDB | 1-(1-Ethoxyethoxy)-(3E)-3-hexene | HMDB | 1-(1-Ethoxyethoxy)-(3Z)-3-hexene | HMDB | 1-(1-Ethoxyethoxy)-(e)-3-hexene | HMDB | 1-(1-Ethoxyethoxy)-(Z)-3-hexene | HMDB | 1-Ethoxy-1-(3-hexenyloxy)-(Z)-ethane | HMDB | 3,5-Dioxa-4-methyl-8-cis-undecene | HMDB | 3,5-Dioxa-4-methyl-8-trans-undecene | HMDB | 3,5-Dioxa-4-methyl-8-undecene (Z) | HMDB | Acetaldehyde ethyl cis-3-hexenyl acetal | HMDB | Acetaldehyde ethyl cis-3-hexenylacetal | HMDB | Acetaldehyde ethyl trans-3-hexenyl acetal | HMDB | Acetaldehyde, ethyl cis-3-hexenyl acetal | HMDB | cis-3-Hexenyl ethyl acetal | HMDB | Ethyl (Z)-3-hexenyl acetal | HMDB | Ethyl 3-hexenyl acetal(Z)-acetaldehyde | HMDB | Ethyl cis-3-hexenyl acetal | HMDB | Ethyl cis-3-hexenyl acetal acetaldehyde | HMDB | Ethyl-(cis-3-hexene)yl acetal | HMDB | Leaf acetal | HMDB | Leaf alcohol (ethyl) acetal | HMDB | Leaf alcohol acetal | HMDB | (E)-1-(1-Ethoxyethoxy)-3-hexene | biospider | (E)-1-(1-Ethoxyethoxy)hex-3-ene | biospider | 1-(1-Ethoxyethoxy)-(3e)-3-hexene | HMDB | 1-(1-Ethoxyethoxy)-3-hexene, (Z)- | biospider | 1-Ethoxy-1-(3-hexenyloxy)ethane, (Z)- | biospider | 3-Hexene, 1-(1-ethoxyethoxy)-, (3E)- | biospider | 3-Hexene, 1-(1-ethoxyethoxy)-, (3Z)- | biospider | 3-Hexene, 1-(1-ethoxyethoxy)-, (E)- | biospider | 3-Hexene, 1-(1-ethoxyethoxy)-, (Z)- | biospider | Acetaldehyde, ethyl 3-hexenyl acetal, (Z)- | biospider | Ethane, 1-ethoxy-1-(3-hexenyloxy)-, (Z)- | biospider | Ethyl Cis-3-hexenyl Acetal Acetaldehyde | biospider |
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Predicted Properties | |
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Chemical Formula | C10H20O2 |
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IUPAC name | 1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane |
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InChI Identifier | InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ |
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InChI Key | PAEBAEDUARAOSG-VOTSOKGWSA-N |
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Isomeric SMILES | CCOC(C)OCC\C=C\CC |
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Average Molecular Weight | 172.2646 |
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Monoisotopic Molecular Weight | 172.146329884 |
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Classification |
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Description | Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Acetals |
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Alternative Parents | |
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Substituents | - Acetal
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 69.72%; H 11.70%; O 18.58% | 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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | (Z)-1-(1-Ethoxyethoxy)-3-hexene, non-derivatized, GC-MS Spectrum | splash10-00dj-9000000000-6cf806fbe71972cdc865 | Spectrum | GC-MS | (Z)-1-(1-Ethoxyethoxy)-3-hexene, non-derivatized, GC-MS Spectrum | splash10-00dj-9000000000-6cf806fbe71972cdc865 | Spectrum | Predicted GC-MS | (Z)-1-(1-Ethoxyethoxy)-3-hexene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00xs-9100000000-3bd3dda164b33d4e6d76 | Spectrum | Predicted GC-MS | (Z)-1-(1-Ethoxyethoxy)-3-hexene, 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 | splash10-00di-4900000000-343e87cca85686faaed2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-416ce3cf8af880173eaa | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000w-9000000000-83bfe80a50c6ee53cb8e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-5900000000-7295b9e8c7edf2015710 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-9200000000-2642ed16dcfda6bb3359 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vp-9000000000-936c675c6a836af44550 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0089-9000000000-acf76ab30d4196988931 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9000000000-2edba6122ece5a356851 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-9000000000-ccd1c72a63d56cea4eb4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9300000000-b57ea87f9b1e163d59df | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-1a2fd0a771c00367abe5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9000000000-f96080cf981cf85ee8ef | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4576467 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5463962 |
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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 | HMDB38783 |
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CRC / DFC (Dictionary of Food Compounds) ID | LHM70-O:LHM71-P |
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EAFUS ID | 10 |
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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 | rw1007551 |
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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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green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| violet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| natural |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| leaf |
- 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.
| earthy |
- 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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