4-tert-Butylcyclohexanone

C₁₀H₁₈OCAS 98-53-3154.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₈O
Molar mass: 154.25 g/mol
Exact mass: 154.1358 Da
Melting point: 49–50 °C
Boiling point: 106–108 °C (at 18 Torr)
logP: 2.79Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed85.9% of notifiers
H411 Toxic to aquatic life with long lasting effects79.4% of notifiers

Aggregated from 1,796 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

98-53-3

SMILES

CC(C)(C)C1CCC(=O)CC1

InChIKey

YKFKEYKJGVSEIX-UHFFFAOYSA-N

InChI

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

7 names

Cyclohexanone, 4-(1,1-dimethylethyl)-
Cyclohexanone, 4-tert-butyl-
4-(1,1-Dimethylethyl)cyclohexanone
C 64
γ-tert-Butylcyclohexanone
p-tert-Butylcyclohexanone
NSC 73717

Reactions

Work with 4-tert-Butylcyclohexanone

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-Amylcyclohexanone16587-71-657 % similar 3-(1,1-Dimethylethyl)hexanedioic acid10347-88-348 % similar 4-Methylcyclohexanone589-92-448 % similar 4-tert-Butylcyclohexanecarboxylic acid5451-55-847 % similar trans-4-tert-Butylcyclohexanecarboxylic acid943-29-347 % similar tert-Butylcyclohexane3178-22-146 % similar Bis(4-tert-butylcyclohexyl) peroxydicarbonate15520-11-345 % similar 4-Isopropylcyclohexanone5432-85-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

P-Menthan-3-one10458-14-7 (-)-α-Terpineol10482-56-1 3-Decen-2-one10519-33-2 Citronellal106-23-0 Geraniol106-24-1 Nerol106-25-2 Isoborneol124-76-5 (-)-Linalool126-91-0

Elsewhere

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