| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 21:19:03 UTC |
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| Update date | 2019-11-26 03:22:11 UTC |
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| Primary ID | FDB031203 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | trans-2-hexenal |
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| Description | 2-hexenal, also known as hexobarbital, sodium or 3-propyl-acrolein, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-hexenal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenal is a sweet, almond, and apple tasting compound and can be found in a number of food items such as soy bean, burdock, pot marjoram, and common walnut, which makes 2-hexenal a potential biomarker for the consumption of these food products. 2-hexenal can be found primarily in blood, feces, and saliva. 2-hexenal is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hexenaldehyde | ChEBI | | 3-Propyl-acrolein | ChEBI | | alpha,beta-Hexylenaldehyde | ChEBI | | Alpha.beta-hexylenaldehyd | ChEBI | | beta-Propylacrolein | ChEBI | | Hexen-2-al | ChEBI | | Hexen-2-en-1-al | ChEBI | | Hexylenic aldehyde | ChEBI | | Leaf aldehyde | ChEBI | | a,b-Hexylenaldehyde | Generator | | Α,β-hexylenaldehyde | Generator | | b-Propylacrolein | Generator | | Β-propylacrolein | Generator | | 2-Hexen-1-al | HMDB | | 3-Propyl acrolein | HMDB | | 3-Propylacrolein | HMDB | | beta-Propyl acrolein | HMDB | | FEMA 2560 | HMDB | | Hex-2-en-1-al | HMDB | | Hex-2-enal | HMDB | | Hexenal | HMDB | | Evipan | MeSH | | Hexobarbital | MeSH | | Hexobarbital, sodium | MeSH | | Hexobarbitone | MeSH | | Sodium hexobarbital | MeSH |
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| Predicted Properties | |
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| Chemical Formula | C6H10O |
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| IUPAC name | hex-2-enal |
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| InChI Identifier | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 |
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| InChI Key | MBDOYVRWFFCFHM-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCC=CC=O |
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| Average Molecular Weight | 98.143 |
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| Monoisotopic Molecular Weight | 98.073164942 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
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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 | Carbonyl compounds |
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| Direct Parent | Medium-chain aldehydes |
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| Alternative Parents | |
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| Substituents | - Medium-chain aldehyde
- Enal
- Alpha,beta-unsaturated aldehyde
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Hexen-2-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05r0-9000000000-f80d6978daedea323aa6 | Spectrum | | Predicted GC-MS | Hexen-2-al, 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 | splash10-0002-9000000000-db77fc4d5edd7bdc3907 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-9000000000-8c4cc267531a0c711b32 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-1018f15c3b2d6e22c226 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-9232ec723afab464ccc2 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-a839e50ee7ad7503877e | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-4a1d88a16ebce778de70 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0540-9000000000-6923af674dd120606957 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-9000000000-3ea4a5ca74032209afaf | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0573-9000000000-b0552bcc819f05df9c04 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-649f52184fb4997b20fb | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-3e77d5cdc17bcd3c255e | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0n2d-9000000000-022c1508f6a2751bcc39 | Spectrum |
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| NMR | Not Available |
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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 | 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 | 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 | |
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