4-tert-Amylcyclohexanone

C11H20OCAS 16587-71-6168.28 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C11H20O
Molar mass
168.28 g/mol
Exact mass
168.1514 Da
Density
0.9245 g/mL (at 20 °C)
Melting point
96 °C
Boiling point
110–113 °C (at 12 Torr)
logP
3.18Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,644 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
16587-71-6
SMILES
CCC(C)(C)C1CCC(=O)CC1
InChIKey
DCSKAMGZSIRJAQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • Cyclohexanone, 4-(1,1-dimethylpropyl)-
  • Cyclohexanone, 4-tert-pentyl-
  • 4-(1,1-Dimethylpropyl)cyclohexanone
  • 4-tert-Pentylcyclohexanone
  • Orivone
  • NSC 21167
  • 4-(tert-Pentyl)cyclohexan-1-one

Work with 4-tert-Amylcyclohexanone

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-tert-Butylcyclohexanone98-53-357 % similar 4-(1,1-Dimethylpropyl)cyclohexanol5349-51-948 % similar 4-(Trifluoromethyl)cyclohexanone75091-99-547 % similar 4-Ethylcyclohexanone5441-51-043 % similar 4-Propylcyclohexanone40649-36-342 % similar 4-Methylcyclohexanone589-92-441 % similar 4-[2-(trans-4-Propylcyclohexyl)ethyl]cyclohexanone117923-32-741 % similar 4-(tert-Butyldimethylsilyloxy)cyclohexa&55145-45-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl linalool10339-55-6 10-Undecenal112-45-8 2-n-Butyl-2-methylcyclohexanone1197-78-0 2-Hexylcyclopentanone13074-65-2 2-Undecenal2463-77-6 10-Undecyn-1-ol2774-84-7 (E)-2-Undecenal53448-07-0 4-Pentylcyclohexanone61203-83-6

Elsewhere

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