FComEx: 2-Hexanone (PC000833)

Record Information

Version

1.0

Creation date

2015-10-09 22:32:58 UTC

Update date

2017-01-19 02:36:38 UTC

FoodComEx ID

PC000833

FoodDB Record

FDB008079

Chemical Information

Name

2-Hexanone

Description

Present 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 Number

591-78-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hexanone Methyl n-butyl ketone	biospider
2-Oxohexane	biospider
Butyl methyl ketone	db_source
Hexan-2-one	biospider
Hexanone-2	biospider
Ketone, butyl methyl	biospider
MBK	biospider
Methyl butyl ketone	db_source
Methyl n-butyl ketone	biospider
MNBK	biospider
N-butyl methyl ketone	biospider
n-C4H9COCH3	biospider
Propylacetone	biospider

Chemical Formula

C6H12O

IUPAC name

hexan-2-one

InChI Identifier

InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

InChI Key

QQZOPKMRPOGIEB-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(C)=O

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