chempirical

4-Heptanone

C7H14OCAS 123-19-3114.19 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
0.8 g/mL
Melting point
−33 °C
Boiling point
144–146 °C
Flash point
48.89 °C (closed cup)
Water solubility
insoluble
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), 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
123-19-3
SMILES
CCCC(=O)CCC
InChIKey
HCFAJYNVAYBARA-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/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
  • Butyrone
  • Dipropyl ketone
  • GBL
  • Propyl ketone
  • Di-n-Propyl ketone
  • 4-Oxoheptane
  • NSC 8692

Reactions

Work with 4-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nonanone4485-09-074 % similar 3-Hexanone589-38-872 % similar 4-Undecanone14476-37-070 % similar 4-Decanone624-16-870 % similar 5-Nonanone502-56-767 % similar 6-Undecanone927-49-163 % similar 11-Heneicosanone19781-72-760 % similar Hexyl ketone462-18-060 % 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 1-Ethylcyclopentanol1462-96-0 2,3-Dimethylpentanal32749-94-3 trans-2-Hepten-1-ol33467-76-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia