2-Hexanone

C₆H₁₂OCAS 591-78-6100.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₂O
Molar mass: 100.16 g/mol
Exact mass: 100.0888 Da
Density: 0.8113 g/mL (at 20 °C)
Melting point: −55.5 °C
Boiling point: 127.6 °C
Flash point: 25 °C (closed cup)
Water solubility: 14 g/L (20 °C)
logP: 1.77Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H226 Flammable liquid and vaporFlammable liquids
H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
H361f *** Suspected of damaging fertilityReproductive toxicity
H372 ** Causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI, index 606-030-00-6), via PubChem.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P303+P361+P353, P304+P340, P318, P319, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

591-78-6

SMILES

CCCCC(C)=O

InChIKey

QQZOPKMRPOGIEB-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names

n-Butyl methyl ketone
Methyl butyl ketone
Butyl methyl ketone
2-Oxohexane
Methyl n-butyl ketone
MBK

Work with 2-Hexanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Heptanone110-43-085 % similar 2-Octanone111-13-781 % similar 2-Undecanone112-12-981 % similar 2-Tetradecanone2345-27-981 % similar 2-Pentadecanone2345-28-081 % similar 2-Tridecanone593-08-881 % similar 2-Dodecanone6175-49-181 % similar 2-Nonadecanone629-66-381 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl isobutyl ketone108-10-1 Cyclohexanol108-93-0 Isobutyl vinyl ether109-53-5 Butyl vinyl ether111-34-2 2-Methylpentaldehyde123-15-9 2-Butyloxirane1436-34-6 1-Methylcyclopentanol1462-03-9 3-Propoxy-1-propene1471-03-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia