| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:44 UTC |
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| Update date | 2018-05-28 23:11:35 UTC |
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| Primary ID | FDB003282 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Butenoic acid |
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| Description | 2-Butenoic acid, also known as 2-butenoate or crotonic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 2-Butenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| CAS Number | 3724-65-0 |
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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 | |
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| Chemical Formula | C4H6O2 |
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| IUPAC name | but-2-enoic acid |
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| InChI Identifier | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
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| InChI Key | LDHQCZJRKDOVOX-NSCUHMNNSA-N |
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| Isomeric SMILES | C\C=C\C(O)=O |
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| Average Molecular Weight | 86.0892 |
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| Monoisotopic Molecular Weight | 86.036779436 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Straight chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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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 | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | C 55.81%; H 7.02%; O 37.17% | DFC |
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| Melting Point | 72 oC | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | 86 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Experimental logP | 0.72 | HANSCH,C ET AL. (1995) |
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| Experimental pKa | 4.17 | |
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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 | Not Available |
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| External Links |
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| ChemSpider ID | 552744 |
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| ChEMBL ID | CHEMBL1213528 |
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| KEGG Compound ID | C01771 |
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| Pubchem Compound ID | 637090 |
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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 | DB02074 |
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| HMDB ID | HMDB10720 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CVK79-M:CVK79-M |
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| EAFUS ID | 384 |
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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 | BEO |
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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 | rw1039881 |
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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 | | Name | SMPDB Link | KEGG Link |
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| Fatty Acid Biosynthesis | SMP00456 | 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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| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | burnt |
- 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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