| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 10:43:59 UTC |
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| Update date | 2018-05-04 14:28:24 UTC |
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| FoodComEx ID | PC001147 |
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| FoodDB Record | FDB008229 |
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| Chemical Information |
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| Name | 2,3-Pentanedione |
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| Description | 2,3-Pentanedione is a flavouring ingredient. It is found in many foods, some of which are coffee and coffee products, milk and milk products, tea, and fruits. |
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| CAS Number | 600-14-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2,3-Pentadione | biospider | | 2,3-pentandione | biospider | | 2,3-pentane-dione | biospider | | 23-PENTANEDIONE | biospider | | Acetyl propionyl | biospider | | Acetylpropionyl | biospider | | Acetylpropionyl (van) | biospider | | Benzil-related compound, 43 | biospider | | CH3C(O)C(O)C2H5 | biospider | | Ethyl methyl diketone | db_source | | FEMA 2841 | db_source | | Pentan-2,3-dione | biospider | | pentane-2,3-dione | biospider |
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| Chemical Formula | C5H8O2 |
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| IUPAC name | pentane-2,3-dione |
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| InChI Identifier | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
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| InChI Key | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(=O)C(C)=O |
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| Average Molecular Weight | 100.1158 |
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| Monoisotopic Molecular Weight | 100.0524295 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. |
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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-diketones |
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| Alternative Parents | |
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| Substituents | - Alpha-diketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | 66.7 mg/mL at 15 oC | BEILSTEIN |
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| Melting Point | Mp -52° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | solid |
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| Storage Conditions | 4°C |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | 7386AF |
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| Toronto Research Chemicals | P268365 |
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