chempirical

2-Hexanone

C6H12OCAS 591-78-6100.16 g/mol

Open in Covalent MOL file
O
Ketone

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
logP
1.77Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

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-Methylpentanal123-15-9 2-Butyloxirane1436-34-6 1-Methylcyclopentanol1462-03-9 3-Propoxy-1-propene1471-03-0

Elsewhere

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