Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:55 UTC |
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Update date | 2018-05-28 22:45:20 UTC |
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Primary ID | FDB008081 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hexenal |
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Description | Constituent of many foods. Flavouring ingredient. 2-Hexenal is found in many foods, some of which are black elderberry, ginkgo nuts, cucumber, and burdock. |
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CAS Number | 505-57-7 |
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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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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 73.43%; H 10.27%; O 16.30% | 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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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 | DBR59-Q:DBR59-Q |
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EAFUS ID | 1635 |
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Dr. Duke ID | HEX-2-ENAL|HEX-2-EN-1-AL|2-HEXENAL|HEXEN-(2)-AL-(1) |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035480 |
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HET ID | Not Available |
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Flavornet ID | 505-57-7 |
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GoodScent ID | rw1044551 |
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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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fat |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| rancid |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| almond |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| 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.
| apple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| plum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- 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 | — 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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