| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:01 UTC |
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| Update date | 2019-11-26 02:59:41 UTC |
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| Primary ID | FDB003947 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Hex-trans-3-en-1-ol |
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| Description | Trans-3-hexen-1-ol, also known as 3-hexen-1-ol, (E)-isomer or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, trans-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. Trans-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-3-hexen-1-ol can be found in corn, spearmint, watermelon, and wild celery, which makes trans-3-hexen-1-ol a potential biomarker for the consumption of these food products. Trans-3-hexen-1-ol may be a unique S.cerevisiae (yeast) metabolite. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Hexen-1-ol, (e)-isomer | MeSH | | cis-3-Hexenol | MeSH | | cis-3-Hexen-1-ol | MeSH | | 3-Hexen-1-ol | MeSH | | 3-Hexen-1-ol, (Z)-isomer | MeSH |
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| Predicted Properties | |
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| Chemical Formula | C6H12O |
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| IUPAC name | (3E)-hex-3-en-1-ol |
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| InChI Identifier | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+ |
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| InChI Key | UFLHIIWVXFIJGU-ONEGZZNKSA-N |
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| Isomeric SMILES | CC\C=C\CCO |
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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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| Ontology | No ontology term |
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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 | Not Available | |
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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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pvl-9000000000-98dcc9fd68f2a94b0486 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-9600000000-3331cb74588b75ccc6b0 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9200000000-d2497aba2144909b82de | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-a37fe1e4c1e79fc8f47c | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-04ee26e1d76a08ecd25b | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-f9a77a1598d22451fda4 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l7-9000000000-581b5f1f1575ce7ca0d9 | JSpectraViewer | | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | HEX-TRANS-3-EN-1-OL |
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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 | Not Available |
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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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