Record Information
Creation date2015-10-09 22:32:58 UTC
Update date2017-01-19 02:36:38 UTC
FoodComEx IDPC000833
FoodDB RecordFDB008079
Chemical Information
DescriptionPresent in hop oil (Humulus lupulus), potato (Solanum tuberosum) and groundnuts (Arachis hypogaea) 2-Oxohexane is a volatile organic compound. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. 2-Oxohexane is an hexacarbon solvent; Hexan-2-one is the organic compound with the formula C4H9COCH3. This colorless to pale yellow liquid has a sharp odor. It is a ketone and often known either as MBK (methyl butyl ketone) or 2-hexanone. It dissolves very easily in water, and can evaporate easily into the air as a vapor. Hexan-2-one was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes.; the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (PMID: 5556886, 6278344, 2550357). 2-Hexanone is found in many foods, some of which are nuts, cereals and cereal products, pepper (c. annuum), and cloves.
CAS Number591-78-6
2-Hexanone Methyl n-butyl ketonebiospider
Butyl methyl ketonedb_source
Ketone, butyl methylbiospider
Methyl butyl ketonedb_source
Methyl n-butyl ketonebiospider
N-butyl methyl ketonebiospider
Chemical FormulaC6H12O
IUPAC namehexan-2-one
InChI IdentifierInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Experimental logP1.38HANSCH,C ET AL. (1995)
Experimental Water Solubility17.2 mg/mL at 20 oCYALKOWSKY,SH & HE,Y (2003)
Melting Point-55.5 oC
Foods of Origin
FoodContent Range AverageReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formliquid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez
Commercial Vendors
Fluka HMDB0005842
MetaSci HMDB0005842
Toronto Research Chemicals H294420