Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:35 UTC |
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Update date | 2020-09-17 15:35:50 UTC |
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Primary ID | FDB002930 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hexen-1-ol |
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Description | 2-Hexen-1-ol, also known as (e)-2-hexenol or trans-2-hexenol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-hexen-1-ol is considered to be a fatty alcohol lipid molecule. 2-Hexen-1-ol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. There are two known isomers of 2-Hexenol, namely cis- and trans-2-Hexenol. trans-2-Hexen-1-ol is found in cereals and cereal products. cis-2-Hexen-1-ol is a constituent of currants and hops. 2-Hexen-1-ol is found, on average, in the highest concentration within a few different foods, such as strawberries, thornless blackberries, and safflowers and in a lower concentration in bilberries, highbush blueberries, and kohlrabis. 2-Hexen-1-ol has also been detected, but not quantified, in several different foods, such as tea, broccoli, pulses, pomes, and evergreen blackberries. |
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CAS Number | 2305-21-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(e)-2-Hexen-1-ol | ChEBI | (e)-2-Hexenol | ChEBI | 2-(e)-Hexenol | ChEBI | trans-2-Hexen-1-ol | ChEBI | trans-2-Hexenol | ChEBI | trans-Hex-2-en-1-ol | ChEBI | 2-Hexenol | HMDB | 2-Hexenyl alcohol | HMDB | 3-Propylallyl alcohol | HMDB | FEMA 2562 | HMDB | Hex-2-en-1-ol | HMDB | (2E)-2-Hexen-1-ol | HMDB | (E)-2-Hexene-1-ol | HMDB | 1-Hydroxy-2-trans-hexene | HMDB | 2-Hexen-1-ol | HMDB | n-Hex-trans-2-en-1-ol | HMDB | trans-2-Hexene-1-ol | HMDB | trans-4-Ethyl-2-buten-1-ol | HMDB |
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Predicted Properties | |
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Chemical Formula | C6H12O |
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IUPAC name | (2E)-hex-2-en-1-ol |
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InChI Identifier | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ |
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InChI Key | ZCHHRLHTBGRGOT-SNAWJCMRSA-N |
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Isomeric SMILES | CCC\C=C\CO |
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Average Molecular Weight | 100.1589 |
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Monoisotopic Molecular Weight | 100.088815006 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 71.95%; H 12.08%; O 15.97% | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-9000000000-268e830d9630be8d85ce | 2015-03-01 | View Spectrum | GC-MS | 2-Hexen-1-ol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-0339132bed8a2355e193 | Spectrum | GC-MS | 2-Hexen-1-ol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-0339132bed8a2355e193 | Spectrum | Predicted GC-MS | 2-Hexen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9000000000-905aec0105ffaa0f8a54 | Spectrum | Predicted GC-MS | 2-Hexen-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9300000000-2528fa590b230a01811d | Spectrum | Predicted GC-MS | 2-Hexen-1-ol, 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 | splash10-0f89-9600000000-968595b8d4e6d3a08780 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-7759daa71c78699b0f93 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0536-9000000000-7b1defe2a4c09cc315ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-04ee26e1d76a08ecd25b | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-4dfdd27e74949f0bde30 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-9000000000-e40a439f7805bb132a5f | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-2d161ddd25a52265b769 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-72de329808cbd75a61a1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-010bb27b911a47cf3947 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-658fe53778817eb82301 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-9000000000-70d4d9b58195f1cbf167 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pvl-9000000000-74c141b2d3e87a99fa41 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | CPH40-P:CPH40-P |
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EAFUS ID | 1645 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035479 |
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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 | rw1451611 |
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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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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| leafy |
- 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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