| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:05:11 UTC |
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| Update Date | 2020-06-04 18:57:22 UTC |
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| BMDB ID | BMDB0003543 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Butanal |
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| Description | Butanal, also known as butyral or butyl aldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Butanal exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Butanal exists in all living organisms, ranging from bacteria to humans. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 1-Butanal | ChEBI | | Aldehyde butyrique | ChEBI | | Aldeide butirrica | ChEBI | | Butal | ChEBI | | Butaldehyde | ChEBI | | Butan-1-al | ChEBI | | Butanaldehyde | ChEBI | | Butyl aldehyde | ChEBI | | Butylaldehyde | ChEBI | | Butyral | ChEBI | | Butyraldehyd | ChEBI | | Butyraldehyde | ChEBI | | Butyric aldehyde | ChEBI | | Butyrylaldehyde | ChEBI | | N-Butanal | ChEBI | | N-Butyl aldehyde | ChEBI | | N-Butyraldehyde | ChEBI | | N-C3H7CHO | ChEBI | | Butalyde | HMDB | | N-Butylaldehyde | HMDB |
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| Chemical Formula | C4H8O |
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| Average Molecular Weight | 72.1057 |
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| Monoisotopic Molecular Weight | 72.057514878 |
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| IUPAC Name | butanal |
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| Traditional Name | butoxide |
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| CAS Registry Number | 123-72-8 |
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| SMILES | CCCC=O |
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| InChI Identifier | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
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| InChI Key | ZTQSAGDEMFDKMZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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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 | Alpha-hydrogen aldehydes |
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| Alternative Parents | |
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| Substituents | - Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- 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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| Status | Detected and Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -99 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 71 mg/mL at 25 °C | Not Available | | LogP | 0.88 | HANSCH,C ET AL. (1995) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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| Biological Properties |
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| Cellular Locations | |
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| Biospecimen Locations | - Mammary Gland
- Milk
- Skeletal Muscle
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| Pathways | |
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| Normal Concentrations |
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| Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.02 +/- 0.05 mg/100g dry matter content | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.05 +/- 0.07 mg/100g dry matter content | Not Specified | Not Specified | Normal | | details | | Skeletal Muscle | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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| Abnormal Concentrations |
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| Not Available |
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| External Links |
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| HMDB ID | HMDB0003543 |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FooDB ID | FDB003378 |
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| KNApSAcK ID | C00050431 |
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| Chemspider ID | 256 |
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| KEGG Compound ID | C01412 |
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| BioCyc ID | BUTANAL |
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| BiGG ID | Not Available |
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| Wikipedia Link | Butanal |
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| METLIN ID | 6947 |
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| PubChem Compound | 261 |
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| PDB ID | Not Available |
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| ChEBI ID | 15743 |
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| References |
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| Synthesis Reference | Weizmann, Charles; Garrard, Stanley Frederick. Some condensations of butyl alcohol and butyraldehyde. Journal of the Chemical Society, Transactions (1920), 117 324-38. |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .
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