3-Heptanone

C7H14OCAS 106-35-4114.19 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
0.8183 g/mL (at 20 °C)
Melting point
−39 °C
Boiling point
147 °C (at 765 Torr)
Flash point
46.1 °C (open cup)
Water solubility
10 g/L
logP
2.16Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 606-003-00-9), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, P370+P378, P403+P235, P501

Identifiers

CAS number
106-35-4
SMILES
CCCCC(=O)CC
InChIKey
NGAZZOYFWWSOGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • n-Butyl ethyl ketone
  • Ethyl butyl ketone
  • Butyl ethyl ketone
  • Ethyl n-butyl ketone
  • 3-Oxoheptane
  • NSC 8448
  • 5-Heptanone

Work with 3-Heptanone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Octanone106-68-386 % similar Dodecan-3-one1534-27-682 % similar 3-Hexadecanone18787-64-982 % similar 3-Undecanone2216-87-782 % similar 3-Nonanone925-78-082 % similar 3-Decanone928-80-382 % similar 5-Nonanone502-56-775 % similar 3-Hexanone589-38-871 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclohexylmethanol100-49-2 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 2-Heptenol33467-76-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia