3,3-Dimethylcyclohexanone
Properties
- Molecular formula
- C8H14O
- Molar mass
- 126.20 g/mol
- Exact mass
- 126.1045 Da
- Density
- 0.906 g/mL (at 20 °C)
- Melting point
- 173 °C
- Boiling point
- 180 °C
- logP
- 2.16Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H318 Causes serious eye damage84.3% of notifiers
Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, P501
Identifiers
CAS number
2979-19-3SMILES
CC1(C)CCCC(=O)C1InChIKey
ZVJQBBYAVPAFLX-UHFFFAOYSA-NInChI
InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Cyclohexanone, 3,3-dimethyl-
- 3,3-Dimethylcyclohexan-1-one
Work with 3,3-Dimethylcyclohexanone
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
Dimedone126-81-852 % similar
3,3,5,5-Tetramethylcyclohexanone14376-79-552 % similar
3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one69225-59-841 % similar
3,3,5-Trimethylcyclohexanone873-94-941 % similar
Cyclobutanone1191-95-339 % similar
Cyclopentanone120-92-339 % similar
2,2-Dimethyltetrahydropyran-4-one1194-16-739 % similar
cis-Tetrahydro-3a,6a-dimethyl-2,5(1H,3H)-pentalenedione21170-10-538 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.