Diisopropyl ketone

C7H14OCAS 565-80-0114.19 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C7H14O
Molar mass
114.19 g/mol
Exact mass
114.1045 Da
Density
0.8039 g/mL (at 20 °C)
Melting point
−69 °C
Boiling point
125.4 °C
logP
1.87Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 606-028-00-5), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, P501

Identifiers

CAS number
565-80-0
SMILES
CC(C)C(=O)C(C)C
InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3

Weigh it out

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

Names and synonyms

5 names
  • 3-Pentanone, 2,4-dimethyl-
  • 2,4-Dimethyl-3-pentanone
  • Isobutyrone
  • Isopropyl ketone
  • NSC 14662

Work with Diisopropyl ketone

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

Methyl isopropyl ketone563-80-444 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-642 % similar Isobutyryl chloride79-30-142 % similar Isobutyric acid79-31-242 % similar Isobutyric anhydride97-72-342 % similar 2,6-Dimethylcyclohexanone2816-57-138 % similar Methyl isobutyrate547-63-738 % similar Ethyl isopropyl ketone565-69-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclohexylmethanol100-49-2 3-Heptanone106-35-4 5-Methyl-2-hexanone110-12-3 2-Heptanone110-43-0 Heptanal111-71-7 4-Heptanone123-19-3 1-Ethylcyclopentanol1462-96-0 2,3-Dimethylpentanal32749-94-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook