2-Oxocyclohexanepropanenitrile

C9H13NOCAS 4594-78-9151.21 g/mol

Open in Covalent MOL file
NO
KetoneNitrile

Properties

Molecular formula
C9H13NO
Molar mass
151.21 g/mol
Exact mass
151.0997 Da
Density
1.002 g/mL (at 420 °C)
Melting point
61–62 °C
Boiling point
138–142 °C (at 10 Torr)
logP
2.05Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
4594-78-9
SMILES
N#CCCC1CCCCC1=O
InChIKey
SPTVCXKSSRBTMN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2

Weigh it out

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

Names and synonyms

10 names
  • Cyclohexanepropanenitrile, 2-oxo-
  • Cyclohexanepropionitrile, 2-oxo-
  • 2-(2-Cyanoethyl)cyclohexanone
  • 2-(β-Cyanoethyl)cyclohexanone
  • 2-(2-Cyanoethyl)-1-cyclohexanone
  • NSC 119497
  • NSC 60268
  • 3-(2-Cyclohexanone)propionitrile
  • 3-(2-Oxocyclohexyl)propanenitrile
  • 2-Oxocyclohexanepropiononitrile

Work with 2-Oxocyclohexanepropanenitrile

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

β-Oxocyclopentanepropanenitrile95882-33-060 % similar 3-Cyclopropyl-3-oxopropanenitrile118431-88-248 % similar 2-Hexylcyclopentanone13074-65-247 % similar 2-Heptylcyclopentanone137-03-147 % similar 2-Benzylcyclohexanone946-33-846 % similar 2-Allylcyclohexanone94-66-646 % similar 2-[(Dimethylamino)methyl]cyclohexanone hydrochloride42036-65-742 % similar 2-Oxocyclopentanecarbonitrile2941-29-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzylethanolamine104-63-2 3-Ethylamino-p-cresol120-37-6 γ-Aminobenzenepropanol14593-04-5 3-Methoxy-N,N-dimethylbenzenamine15799-79-8 Phenylalaninol16088-07-6 4-(Dimethylamino)benzyl alcohol1703-46-4 (R)-3-Amino-3-phenylpropan-1-ol170564-98-4 3-Methoxyphenethylamine2039-67-0

Elsewhere

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