2,2,6-Trimethylcyclohexanone
Properties
- Molecular formula
- C9H16O
- Molar mass
- 140.23 g/mol
- Exact mass
- 140.1201 Da
- Density
- 0.922 g/mL (at 0 °C)
- Melting point
- −31.8 °C
- Boiling point
- 178.5 °C
- logP
- 2.40Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H332 Harmful if inhaled40.3% of notifiers
- H335 May cause respiratory irritation11.2% of notifiers
Aggregated from 134 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
2408-37-9SMILES
CC1CCCC(C)(C)C1=OInChIKey
ZPVOLGVTNLDBFI-UHFFFAOYSA-NInChI
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Cyclohexanone, 2,2,6-trimethyl-
- 1,1,3-Trimethyl-2-cyclohexanone
- 2,6,6-Trimethylcyclohexanone
- 2,2,6-Trimethylcyclohexan-1-one
- NSC 401659
Work with 2,2,6-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
2,6-Dimethylcyclohexanone2816-57-141 % similar
2-Methylcyclopentanone1120-72-539 % similar
2,2-Dimethylcyclopentanone4541-32-639 % similar
2,2,6,6-Tetramethylpimelic acid2941-45-938 % similar
2-Methylcyclohexanone583-60-838 % similar
ETC 1002738606-46-736 % similar
2-Methylpropyl 5-chloro-2,2-dimethylpentanoate109232-37-333 % similar
2-Methylhexanoic acid4536-23-633 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.