| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:55 UTC |
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| Update date | 2017-01-19 02:36:32 UTC |
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| FoodComEx ID | PC000680 |
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| FoodDB Record | FDB008059 |
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| Chemical Information |
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| Name | 4-Heptanone |
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| Description | Flavouring ingredient
Is a volatile organic ketone found in almost all urine samples of normal individuals. (PMID 15996539); It has been hypothesized that arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticizers, similar to formation of 3-heptanone from valproic acid. (PMID 11282094). |
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| CAS Number | 123-19-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (n-C3H7)2CO | biospider | | 4-Oxoheptane | biospider | | Butyrone | db_source | | Di-n-propyl ketone | biospider | | Dipropyl ketone | db_source | | Dipropyl ketone [UN2710] [Flammable liquid] | biospider | | FEMA 2546 | db_source | | Heptan-4-one | biospider | | Propyl ketone | biospider |
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| Chemical Formula | C7H14O |
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| IUPAC name | heptan-4-one |
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| InChI Identifier | InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
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| InChI Key | HCFAJYNVAYBARA-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCC(=O)CCC |
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| Average Molecular Weight | 114.1855 |
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| Monoisotopic Molecular Weight | 114.10446507 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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| Alternative Parents | |
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| Substituents | - Ketone
- 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 | 3.2 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp -32.6° | 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 | Production upon request, up to 2 g |
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| Delivery Time | Not Available |
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| Storage Form | liquid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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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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| Commercial Vendors |
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| AKSci | 7788AF |
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