Cyclohexylacetone

C₉H₁₆OCAS 103-78-6140.23 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₉H₁₆O
Molar mass: 140.23 g/mol
Exact mass: 140.1201 Da
Density: 0.935 g/mL (at 0 °C)
Melting point: 116 °C
Boiling point: 198–200 °C
logP: 2.55Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H227 Combustible liquid50% of notifiers
H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

103-78-6

SMILES

CC(=O)CC1CCCCC1

InChIKey

UHBZEAPZATVYKV-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3

Weigh it out

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

Names and synonyms

6 names

2-Propanone, 1-cyclohexyl-
2-Propanone, cyclohexyl-
1-Cyclohexyl-2-propanone
Acetonylcyclohexane
Cyclohexyl-2-propanone
NSC 15332

Work with Cyclohexylacetone

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

Cyclohexaneacetic acid5292-21-748 % similar Methyl isobutyl ketone108-10-148 % similar 2,15-Hexadecanedione18650-13-046 % similar Cyclopentaneacetic acid1123-00-844 % similar 4,4-Dimethoxy-2-butanone5436-21-543 % similar Cyclohexyl methyl ketone823-76-741 % similar 5-Hydroxy-2-pentanone1071-73-439 % similar 5-Methyl-2-hexanone110-12-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+-)-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 2,2,6-Trimethylcyclohexanone2408-37-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia