Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:43 UTC |
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Update date | 2018-01-23 18:57:22 UTC |
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Primary ID | FDB003244 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Ethylbutanal |
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Description | Occurs in canned foods, bread crusts, melon, french fries, maize and scallops. Flavouring ingredient. 2-Ethylbutanal is found in many foods, some of which are mollusks, cereals and cereal products, potato, and fruits. |
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CAS Number | 97-96-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Ethyl-butyraldehyde | HMDB | (C2H5)2CHCHO | HMDB | 2-Ethyl-butanal | HMDB | 2-Ethylbutyraldehyde | HMDB | 2-Ethylbutyraldehyde, 8ci | HMDB | 2-Ethylbutyric aldehyde | HMDB | 2-Ethylbutyric aledhyde | HMDB | 3-Formylpentane | HMDB | Aldehyde 2-ethylbutyrique | HMDB | alpha-Ethylbutanal | HMDB | alpha-Ethylbutyraldehyde | HMDB | Diethyl acetaldehyde | HMDB | Diethylacetaldehyde | HMDB | Ethyl butyraldehyde | HMDB | Ethylbutyraldehyde | HMDB | FEMA 2426 | HMDB | α-ethylbutyraldehyde | biospider | 2-Ethylbutyraldehyde [UN1178] [Flammable liquid] | biospider | 2-Ethylbutyraldehyde, 8CI | db_source | Alpha-ethylbutanal | biospider | Alpha-ethylbutyraldehyde | biospider | Butanal, 2-ethyl- | biospider | Butyraldehyde, 2-ethyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C6H12O |
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IUPAC name | 2-ethylbutanal |
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InChI Identifier | InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 |
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InChI Key | UNNGUFMVYQJGTD-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(CC)C=O |
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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 organic oxides. These are organic compounds containing an oxide group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organic oxides |
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Sub Class | Not Available |
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Direct Parent | Organic oxides |
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Alternative Parents | |
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Substituents | - Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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 | Liquid | |
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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 | Mp -89° | DFC |
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Boiling Point | Bp 117-119° | DFC |
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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 | d20 0.81 | DFC |
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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 | 7081 |
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ChEMBL ID | CHEMBL273782 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7359 |
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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 | HMDB31220 |
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CRC / DFC (Dictionary of Food Compounds) ID | CTW78-F:CTW78-F |
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EAFUS ID | 1157 |
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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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Flavornet ID | Not Available |
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GoodScent ID | rw1022381 |
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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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sweet |
- 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.
| ethereal |
- 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.
| cocoa |
- 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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