2-hexanone

Compound Structure:

Synonyms:

2-HEXANONE;Hexan-2-one;591-78-6;Butyl methyl ketone;Hexanone;Methyl butyl ketone;2-Oxohexane;Propylacetone;n-Butyl methyl ketone;Methyl N-butyl ketone;Hexanone-2;Ketone, butyl methyl;MNBK;2-Hexanone Methyl n-butyl ketone

Compound ID:

NMPC-243

PubChem ID:

11583

Molecular Formula:

C6H12O

Canonical SMILES:

CCCCC(=O)C

InChIKey:

QQZOPKMRPOGIEB-UHFFFAOYSA-N

About the compound:

2-Hexanone, also known as methyl butyl ketone (MBK), is a clear, colorless liquid with a sharp odor. It readily dissolves in water and can easily evaporate into the air as a vapor. In the past, it was used in paint and paint thinners, to manufacture other chemical substances, and to dissolve oils and waxes. However, it is no longer produced or used in the United States due to its harmful health effects. 2-Hexanone is a ketone employed as a general solvent and in paints. It is effective in dissolving cellulose nitrate, vinyl polymers and copolymers, and various natural and synthetic resins. It is considered a suitable solvent because it does not exhibit photochemical reactivity. However, it has a very low safe threshold limit value. 2-Hexanone can be absorbed through inhalation, ingestion, and dermal contact. One of its metabolites, 2,5-hexanedione, is known to be neurotoxic. Animal tests have indicated that the neurotoxic effect of 2-hexanone may be potentiated when it is administered concurrently with 2-butanone (methyl ethyl ketone, MEK).

GHS Hazard Statements

• H226: Flammable liquid and vapor [Warning Flammable liquids]

• H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

• H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity]

• H372 **: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	100.16 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	100.088815002 g/mol
Monoisotopic Mass	100.088815002 g/mol
Topological Polar Surface Area	17.1Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	57.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Methyl butyl ketone appears as a clear colorless liquid. Flash point 95 °F. Less dense than water. Vapors heavier than air.
Boiling Point	261 °F at 760 mmHg (NTP, 1992)
Meting Point	-71 °F (NTP, 1992)
Density	0.812 at 68 °F (USCG, 1999)
Solubility	10 to 50 mg/mL at 72 °F (NTP, 1992)
Vapor Pressure	2 mmHg at 68 °F ; 3.8 mmHg at 77 °F (NTP, 1992)

Source: PubChem

Source Species:

Synepalum dulcificum

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