| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:30:04 UTC |
|---|
| Update date | 2017-01-19 02:36:20 UTC |
|---|
| FoodComEx ID | PC000347 |
|---|
| FoodDB Record | FDB008080 |
|---|
| Chemical Information |
|---|
| Name | 3-Hexanone |
|---|
| Description | 3-Hexanone, also known as 3-oxohexane or hexan-3-one, 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. Thus, 3-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. 3-Hexanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hexanone is an ether and grape tasting compound. Outside of the human body, 3-Hexanone has been detected, but not quantified in, several different foods, such as yellow bell peppers, pili nuts, almonds, spirulina, and redcurrants. This could make 3-hexanone a potential biomarker for the consumption of these foods. 3-Hexanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, perillyl alcohol administration for cancer treatment, pervasive developmental disorder not otherwise specified, and autism; 3-hexanone has also been linked to the inborn metabolic disorder celiac disease. |
|---|
| CAS Number | 589-38-8 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| (e)-2-Hexen-4-one | MetaCyc | | (e)-2-Hexene-4-one | MetaCyc | | 3-Oxohexane | biospider | | 4-Hydroxy-3-hexanone | biospider | | 4-Hydroxyhexan-3-one | biospider | | Aethylpropylketon | biospider | | Ethyl n-propyl ketone | biospider | | Ethyl propyl ketone | db_source | | FEMA 3290 | db_source | | hexan-3-one | biospider | | Hexanone-(3) | biospider | | n-C3H7COC2H5 | biospider | | Propioin | biospider |
|
|---|
| Chemical Formula | C6H12O |
|---|
| IUPAC name | hexan-3-one |
|---|
| InChI Identifier | InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 |
|---|
| InChI Key | PFCHFHIRKBAQGU-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CCCC(=O)CC |
|---|
| Average Molecular Weight | 100.1589 |
|---|
| Monoisotopic Molecular Weight | 100.088815006 |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbonyl compounds |
|---|
| Direct Parent | Ketones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | 14.7 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
|---|
| Melting Point | -55.5 oC | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 1 g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| Not Available |
