2-Benzylcyclohexanone

C13H16OCAS 946-33-8188.27 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C13H16O
Molar mass
188.27 g/mol
Exact mass
188.1201 Da
Density
1.0733 g/mL (at 0 °C)
Melting point
76 °C
Boiling point
165–166 °C (at 18 Torr)
logP
2.99Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
946-33-8
SMILES
O=C1CCCCC1Cc1ccccc1
InChIKey
CUYLPYBYCYQGCE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

Weigh it out

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

Names and synonyms

8 names
  • Cyclohexanone, 2-(phenylmethyl)-
  • Cyclohexanone, 2-benzyl-
  • 2-(Phenylmethyl)cyclohexanone
  • α-Benzylcyclohexanone
  • (±)-2-Benzylcyclohexanone
  • (±)-2-Benzyl-1-cyclohexanone
  • NSC 149930
  • 2-Benzylcyclohexan-1-one

Work with 2-Benzylcyclohexanone

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

2-Benzylcyclopentanone2867-63-290 % similar 2-Phenylcyclohexanone1444-65-154 % similar Loxoprofen68767-14-650 % similar Loxoprofen sodium80382-23-647 % similar 2-Oxocyclohexanepropanenitrile4594-78-946 % similar Cyclopentyl phenyl ketone5422-88-846 % similar 2-(2-Chlorophenyl)cyclohexan-1-one91393-49-644 % similar 2-Allylcyclohexanone94-66-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene1092536-54-3 2-Cyclohexylbenzaldehyde128323-04-6 2-Phenylcycloheptan-1-one14996-78-2 5-Methyl-2-phenyl-2-hexenal21834-92-4 4-(4-Methylphenyl)cyclohexanone40503-90-0 4,4-Dimethyl-1-phenyl-1-penten-3-one538-44-3 Cyclohexyl phenyl ketone712-50-5 1-Eth-1-ynyl-4-(pentyloxy)benzene79887-16-4

Elsewhere

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