| 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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