2-Methyl-3-hexanone

C7H14OCAS 7379-12-6114.19 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
0.8216 g/mL (at 15 °C)
Boiling point
135 °C
logP
2.01Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Warning
Flammable (GHS02)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

Identifiers

CAS number
7379-12-6
SMILES
CCCC(=O)C(C)C
InChIKey
HIGGFWFRAWSMBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

3 names
  • 3-Hexanone, 2-methyl-
  • Isopropyl propyl ketone
  • Propyl isopropyl ketone

Work with 2-Methyl-3-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-Methyl-3-heptanone13019-20-074 % similar Ethyl isopropyl ketone565-69-557 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-655 % similar 5-Hydroxy-4-octanone496-77-550 % similar 1-Bromo-3-methylbutan-2-one19967-55-648 % similar 2-Ethylcyclopentane-1,3-dione823-36-944 % similar Ethyl isobutyrylacetate7152-15-042 % similar 2-Methyl-1,3-cyclopentanedione765-69-542 % 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

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