4-Propylcyclohexanone

C9H16OCAS 40649-36-3140.23 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C9H16O
Molar mass
140.23 g/mol
Exact mass
140.1201 Da
Density
0.9049 g/mL (at 25 °C)
Boiling point
212 °C (at 740 Torr)
logP
2.55Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 606-057-00-3), via PubChem.

Precautionary statements

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P501

Identifiers

CAS number
40649-36-3
SMILES
CCCC1CCC(=O)CC1
InChIKey
NQEDLIZOPMNZMC-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-2-3-8-4-6-9(10)7-5-8/h8H,2-7H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Cyclohexanone, 4-propyl-
  • 4-n-Propylcyclohexanone
  • 4-Propyl-1-cyclohexanone

Work with 4-Propylcyclohexanone

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

4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-795 % similar trans-4′-Propyl[1,1′-bicyclohexyl]-4-one82832-73-376 % similar 4-Pentylcyclohexanone61203-83-672 % similar trans-4-[2-(4-Pentylcyclohexyl)ethyl]cyclohexanone121040-08-269 % similar 4-Ethylcyclohexanone5441-51-063 % similar trans-4′-Butyl[1,1′-bicyclohexyl]-4-one92413-47-359 % similar trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one84868-02-057 % similar 4-Heptanone123-19-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclohexylacetone103-78-6 (+-)-2,6-Dimethyl-5-heptenal106-72-9 1-(2-Propen-1-yl)cyclohexanol1123-34-8 3-Nonen-2-one14309-57-0 2-Nonenal18829-56-6 3,6-Dimethyl-1-heptyn-3-ol19549-98-5 4-Methyl-1-octyn-4-ol22128-43-4 cis-6-Nonenal2277-19-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook