3,3,5-Trimethylcyclohexanone

C₉H₁₆OCAS 873-94-9140.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₆O
Molar mass: 140.23 g/mol
Exact mass: 140.1201 Da
Density: 0.9223 g/mL (at 19 °C)
Melting point: 180 °C
Boiling point: 189 °C
logP: 2.40Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

873-94-9

SMILES

CC1CC(=O)CC(C)(C)C1

InChIKey

POSWICCRDBKBMH-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names

Cyclohexanone, 3,3,5-trimethyl-
Dihydroisophorone
3,3,5-Trimethyl-1-cyclohexanone
(±)-3,3,5-Trimethylcyclohexanone
(±)-Dihydroisophorone

Work with 3,3,5-Trimethylcyclohexanone

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

3,3,5,5-Tetramethylcyclohexanone14376-79-546 % similar 3-Methylcyclopentanone1757-42-243 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-441 % similar 3,3-Dimethylcyclohexanone2979-19-341 % similar (Rs)-3-methylcyclohexanone591-24-241 % similar 3,5,5-Trimethylhexanoic acid3302-10-140 % similar 3,5,5-Trimethylhexanoyl peroxide3851-87-440 % similar 3,5,5-Trimethyl-1,2-cyclohexanedione57696-89-640 % similar

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

Same formula

Cyclohexylacetone103-78-6 (±)-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

Elsewhere

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