3,3,5,5-Tetramethylcyclohexanone
Properties
- Molecular formula
- C10H18O
- Molar mass
- 154.25 g/mol
- Exact mass
- 154.1358 Da
- Density
- 0.8914 g/mL (at 20 °C)
- Boiling point
- 196–197 °C
- logP
- 2.79Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
14376-79-5SMILES
CC1(C)CC(=O)CC(C)(C)C1InChIKey
OQJMHUOCLRCSED-UHFFFAOYSA-NInChI
InChI=1S/C10H18O/c1-9(2)5-8(11)6-10(3,4)7-9/h5-7H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Cyclohexanone, 3,3,5,5-tetramethyl-
- NSC 91511
- 3,3,5,5-Tetramethylcyclohexan-1-one
Work with 3,3,5,5-Tetramethylcyclohexanone
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
Dimedone126-81-862 % similar
cis-Tetrahydro-3a,6a-dimethyl-2,5(1H,3H)-pentalenedione21170-10-552 % similar
3,3-Dimethylcyclohexanone2979-19-352 % similar
3,3,5-Trimethylcyclohexanone873-94-946 % similar
2,2,6,6-Tetramethyl-2H-3,5,6-trihydropyran-4-one1197-66-646 % similar
Triacetonamine826-36-846 % similar
Tempone2896-70-042 % similar
2,2,6,6-Tetramethyl-4-piperidone hydrochloride33973-59-041 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.