| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:14 UTC |
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| Update date | 2019-08-01 18:42:08 UTC |
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| Primary ID | FDB012544 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (E)-2-Butenal |
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| Description | (2Z)-but-2-enal belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. Based on a literature review very few articles have been published on (2Z)-but-2-enal. |
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| CAS Number | 123-73-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | Not Available |
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| Chemical Formula | C4H6O |
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| IUPAC name | |
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| InChI Identifier | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- |
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| InChI Key | MLUCVPSAIODCQM-IHWYPQMZSA-N |
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| Isomeric SMILES | C\C=C/C=O |
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| Average Molecular Weight | 70.0898 |
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| Monoisotopic Molecular Weight | 70.041864814 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
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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 | Enals |
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| Alternative Parents | |
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| Substituents | - Enal
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- 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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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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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 68.55%; H 8.63%; O 22.83% | DFC |
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| Melting Point | Mp -69° | DFC |
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| Boiling Point | Bp 102.2° (104°) | DFC |
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| Experimental Water Solubility | 150 mg/mL at 2 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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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 | d2020 0.85 | DFC |
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| Refractive Index | n17D 1.4384 | DFC |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 559039 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 643950 |
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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 | DB04381 |
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| HMDB ID | HMDB34233 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HHW33-L:HHW34-M |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | CROTONALDEHYDE |
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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 | 123-73-9 |
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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 | | Flavor | Citations |
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| flower |
- 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
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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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