(RS)-3-Methylcyclohexanone

C7H12OCAS 591-24-2112.17 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C7H12O
Molar mass
112.17 g/mol
Exact mass
112.0888 Da
Density
0.9406 g/mL (at 0 °C)
Melting point
168 °C
Boiling point
169.5 °C
logP
1.77Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 123 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
591-24-2
SMILES
CC1CCCC(=O)C1
InChIKey
UJBOOUHRTQVGRU-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Cyclohexanone, 3-methyl-
  • 3-Methylcyclohexanone
  • 3-Methyl-1-cyclohexanone
  • (±)-3-Methylcyclohexanone
  • NSC 3709

Work with (RS)-3-Methylcyclohexanone

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

(±)-Muscone541-91-383 % similar 3-Methylcyclopentanone1757-42-274 % similar 5-Methylcyclohexane-1,3-dione4341-24-652 % similar 4-Methylcyclohexanone589-92-452 % similar 3-(Trifluoromethyl)cyclohexanone585-36-445 % similar 2,6,8-Trimethyl-4-nonanone123-18-243 % similar 5-Methyl-3-heptanone541-85-543 % similar Ethyl 3-oxocyclohexanecarboxylate33668-25-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook